![4RF 4RF](https://data.pdbj.org/pdbjplus/data/cc/svg/4RF.svg) | 4RF | Name: | Tripalmitoylglycerol | Formula: | C51 H98 O6 | SMILES: | C(CCCCCCCCC)CCCCCC(OCC(OC(CCCCCCCCCCCCCCC)=O)COC(=O)CCCCCCCCCCCCCCC)=O | InChi: | InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 | Synonyms: | propane-1,2,3-triyl trihexadecanoate | Definition date: | 2015-05-14 | Last modified: | 2021-03-13 | Release date: | 2016-02-10 | Identifier: | propane-1,2,3-triyl trihexadecanoate |
|
![4TR 4TR](https://data.pdbj.org/pdbjplus/data/cc/svg/4TR.svg) | 4TR | Name: | 2-BROMO-4-{[(4-CYANOPHENYL)(4H-1,2,4-TRIAZOL-4-YL)AMINO]METHYL}PHENYL SULFAMATE | Formula: | C16 H13 Br N6 O3 S | SMILES: | O=S(=O)(Oc1ccc(cc1Br)CN(n2cnnc2)c3ccc(C#N)cc3)N | InChi: | InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25) | Synonyms: | 4-[(3-BROMO-4-O-SULFAMOYLBENZYL)(4-CYANOPHENYL)AMINO]-4H-[1,2,4]-TRIAZOLE | Definition date: | 2004-10-13 | Last modified: | 2021-03-13 | Identifier: | 2-bromo-4-{[(4-cyanophenyl)(4H-1,2,4-triazol-4-yl)amino]methyl}phenyl sulfamate |
|
![4UR 4UR](https://data.pdbj.org/pdbjplus/data/cc/svg/4UR.svg) | 4UR | Name: | 3'2'-cGAMP | Formula: | C20 H24 N10 O13 P2 | SMILES: | C45C(C(OP(OCC3C(C(C(n2c1N=C(N)NC(c1nc2)=O)O3)O)OP(OC4)(=O)O)(O)=O)C(O5)n6c7c(nc6)c(ncn7)N)O | InChi: | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)19-13-10(31)6(40-19)1-38-44(34,35)42-12-7(2-39-45(36,37)43-13)41-18(11(12)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | Synonyms: | 2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H-purin-6-one | Definition date: | 2015-06-01 | Last modified: | 2021-03-13 | Release date: | 2015-06-24 | Identifier: | 2-amino-9-[(2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-14-yl]-1,9-dihydro-6H-purin-6-one |
|
![J6S J6S](https://data.pdbj.org/pdbjplus/data/cc/svg/J6S.svg) | J6S | Name: | (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid | Formula: | C12 H9 N O5 | SMILES: | C(C([C@H]=CC=Cc1ccc([N+](=O)[O-])cc1)=O)(O)=O | InChi: | InChI=1S/C12H9NO5/c14-11(12(15)16)4-2-1-3-9-5-7-10(8-6-9)13(17)18/h1-8H,(H,15,16)/b3-1+,4-2+ | Synonyms: | 4-nitro-cinnamylidenepyruvate, bound form | Definition date: | 2018-08-15 | Last modified: | 2021-03-13 | Release date: | 2019-08-14 | Identifier: | (3E,5E)-6-(4-nitrophenyl)-2-oxohexa-3,5-dienoic acid |
|
![51H 51H](https://data.pdbj.org/pdbjplus/data/cc/svg/51H.svg) | 51H | Name: | adenylyl-2"-tobramycin | Formula: | C28 H49 N10 O15 P | SMILES: | O=P(OC1C(N)C(O)C(CO)OC1OC2C(CC(N)C(C2O)OC3OC(C(CC3N)O)CN)N)(O)OCC4C(O)C(C(O4)n5cnc6c5ncnc6N)O | InChi: | InChI=1S/C28H49N10O15P/c29-3-12-11(40)2-10(32)27(49-12)51-21-8(30)1-9(31)22(20(21)44)52-28-23(15(33)17(41)13(4-39)50-28)53-54(45,46)47-5-14-18(42)19(43)26(48-14)38-7-37-16-24(34)35-6-36-25(16)38/h6-15,17-23,26-28,39-44H,1-5,29-33H2,(H,45,46)(H2,34,35,36)/t8-,9+,10+,11-,12+,13+,14+,15-,17+,18+,19+,20-,21+,22-,23+,26+,27+,28+/m0/s1 | Synonyms: | (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name) | Definition date: | 2015-07-09 | Last modified: | 2021-03-13 | Release date: | 2016-07-20 | Identifier: | (2S,3R,4S,5S,6R)-4-amino-2-{[(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxytetrahydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl hydrogen (S)-phosphate (non-preferred name) |
|
![J90 J90](https://data.pdbj.org/pdbjplus/data/cc/svg/J90.svg) | J90 | Name: | 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide | Formula: | C11 H11 N5 O5 S | SMILES: | O=[N+]([O-])C1=C(N=CNC1=O)NCc2ccc(cc2)S(=O)(=O)N | InChi: | InChI=1S/C11H11N5O5S/c12-22(20,21)8-3-1-7(2-4-8)5-13-10-9(16(18)19)11(17)15-6-14-10/h1-4,6H,5H2,(H2,12,20,21)(H2,13,14,15,17) | Synonyms: | 4-{[(5-nitro-6-oxo-1,6-dihydro-4-pyrimidinyl)amino]methyl}benzenesulfonamide | Definition date: | 2010-04-22 | Last modified: | 2021-03-13 | Identifier: | 4-{[(5-nitro-6-oxo-1,6-dihydropyrimidin-4-yl)amino]methyl}benzenesulfonamide |
|
![52G 52G](https://data.pdbj.org/pdbjplus/data/cc/svg/52G.svg) | 52G | Name: | Zorbamycin | Formula: | C55 H85 N19 O21 S2 | SMILES: | O=C(C(CNC(CC(=O)N)c1nc(c(c(N)n1)C)C(=O)NC(C(OC3C(OC2C(C(OC(N)=O)C(O)C(CO)O2)O)C(O)C(O)C(C)O3)c4ncnc4)C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(C)(C)O)C(=O)NCCC5=NC(CS5)c6nc(cs6)C(=O)NCCC(=N)N)N)N | InChi: | InChI=1S/C55H85N19O21S2/c1-19-32(71-45(74-43(19)60)24(12-30(59)77)66-13-22(56)44(61)83)48(86)72-33(39(25-14-63-18-67-25)93-53-41(37(81)35(79)21(3)91-53)94-52-38(82)40(95-54(62)89)36(80)28(15-76)92-52)49(87)69-23(8-11-75)34(78)20(2)46(84)73-42(55(4,5)90)50(88)65-10-7-31-68-27(17-96-31)51-70-26(16-97-51)47(85)64-9-6-29(57)58/h14,16,18,20-24,27-28,33-42,52-53,66,75-76,78-82,90H,6-13,15,17,56H2,1-5H3,(H3,57,58)(H2,59,77)(H2,61,83)(H2,62,89)(H,63,67)(H,64,85)(H,65,88)(H,69,87)(H,72,86)(H,73,84)(H2,60,71,74)/t20-,21-,22-,23+,24-,27+,28+,33-,34-,35+,36+,37-,38-,39-,40-,41-,42+,52+,53-/m0/s1 | Synonyms: | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) | Definition date: | 2015-07-15 | Last modified: | 2021-03-13 | Release date: | 2015-07-22 | Identifier: | (2R,3S,4S,5R,6R)-2-{[(2R,3S,4S,5S,6S)-2-{[(1R,2S)-2-[({6-amino-2-[(1S)-3-amino-1-{[(2S)-2,3-diamino-3-oxopropyl]amino}-3-oxopropyl]-5-methylpyrimidin-4-yl}carbonyl)amino]-3-{[(3R,4S,5S)-6-{[(2S)-1-({2-[(4'R)-4-{[(3E)-3-amino-3-iminopropyl]carbamoyl}-4',5'-dihydro-2,4'-bi-1,3-thiazol-2'-yl]ethyl}amino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino}-1,4-dihydroxy-5-methyl-6-oxohexan-3-yl]amino}-1-(1H-imidazol-4-yl)-3-oxopropyl]oxy}-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl carbamate (non-preferred name) |
|
![52H 52H](https://data.pdbj.org/pdbjplus/data/cc/svg/52H.svg) | 52H | Name: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine | Formula: | C16 H24 N6 O8 S | SMILES: | O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C(C)(C)C | InChi: | InChI=1S/C16H24N6O8S/c1-16(2,3)11(25)14(26)21-31(27,28)29-4-7-9(23)10(24)15(30-7)22-6-20-8-12(17)18-5-19-13(8)22/h5-7,9-11,15,23-25H,4H2,1-3H3,(H,21,26)(H2,17,18,19)/t7-,9-,10-,11+,15-/m1/s1 | Synonyms: | 5'-O-(3,3-Dimethyl-2-hydroxybutyrylsulfamoyl) adenosine | Definition date: | 2008-03-31 | Last modified: | 2021-03-13 | Identifier: | 5'-O-{[(2R)-2-hydroxy-3,3-dimethylbutanoyl]sulfamoyl}adenosine |
|
![52J 52J](https://data.pdbj.org/pdbjplus/data/cc/svg/52J.svg) | 52J | Name: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one | Formula: | C28 H32 N6 O3 | SMILES: | O=C(C=Cc1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C | InChi: | InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m0/s1 | Synonyms: | (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one | Definition date: | 2012-04-17 | Last modified: | 2021-03-13 | Release date: | 2013-02-08 | Identifier: | (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one |
|
![CTZ CTZ](https://data.pdbj.org/pdbjplus/data/cc/svg/CTZ.svg) | CTZ | Name: | C2-HYDROXY-COELENTERAZINE | Formula: | C26 H21 N3 O4 | SMILES: | O=C1N3C=C(N=C(C3=NC1(O)Cc2ccc(O)cc2)Cc4ccccc4)c5ccc(O)cc5 | InChi: | InChI=1S/C26H21N3O4/c30-20-10-6-18(7-11-20)15-26(33)25(32)29-16-23(19-8-12-21(31)13-9-19)27-22(24(29)28-26)14-17-4-2-1-3-5-17/h1-13,16,30-31,33H,14-15H2/t26-/m0/s1 | Synonyms: | 8-BENZYL-2-HYDROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE | Definition date: | 2000-03-21 | Last modified: | 2021-03-13 | Identifier: | (2S)-8-benzyl-2-hydroxy-2-(4-hydroxybenzyl)-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-3(2H)-one |
|
![JI2 JI2](https://data.pdbj.org/pdbjplus/data/cc/svg/JI2.svg) | JI2 | Name: | N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine | Formula: | C12 H21 N5 | SMILES: | n1c(N)cccc1CC2CNCC2NCCN | InChi: | InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1 | Synonyms: | (+-)-N1-{cis-4'-[(6"-aminopyridin-2"-yl)methyl]pyrrolidin-3'-yl}ethane-1,2-diamine | Definition date: | 2007-10-23 | Last modified: | 2021-03-13 | Identifier: | N-{(3S,4S)-4-[(6-aminopyridin-2-yl)methyl]pyrrolidin-3-yl}ethane-1,2-diamine |
|
![CUF CUF](https://data.pdbj.org/pdbjplus/data/cc/svg/CUF.svg) | CUF | Name: | [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper (II) | Formula: | C34 H38 Cu F2 N4 O4 | SMILES: | Fc8cc3c(N5=Cc7c(O[Cu]54Oc2cc(OCCN1CCCCC1)ccc2C=N34)cc(OCCN6CCCCC6)cc7)cc8F | InChi: | InChI=1S/C34H40F2N4O4.Cu/c35-29-21-31(37-23-25-7-9-27(19-33(25)41)43-17-15-39-11-3-1-4-12-39)32(22-30(29)36)38-24-26-8-10-28(20-34(26)42)44-18-16-40-13-5-2-6-14-40 | Synonyms: | N,N-Bis[4-[[1-(2-ethyl)piperidine]oxy]salicylidene]-4,5-difluoro-1,2-phenylenediamine-Copper (II) | Definition date: | 2011-03-03 | Last modified: | 2021-03-13 | Identifier: | [2,2'-{(4,5-difluorobenzene-1,2-diyl)bis[(nitrilo-kappaN)methylylidene]}bis{5-[2-(piperidin-1-yl)ethoxy]phenolato-kappaO}(2-)]copper |
|
![JI4 JI4](https://data.pdbj.org/pdbjplus/data/cc/svg/JI4.svg) | JI4 | Name: | N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine | Formula: | C21 H30 F N5 | SMILES: | Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C | InChi: | InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m0/s1 | Synonyms: | N1-[(3' S,4' S)-4'-((6"-amino-4"-methylpyridin-2"-yl)methyl)pyrrolidin-3'-yl]-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride | Definition date: | 2009-09-22 | Last modified: | 2021-03-13 | Identifier: | N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
|
![CUR CUR](https://data.pdbj.org/pdbjplus/data/cc/svg/CUR.svg) | CUR | Name: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one | Formula: | C21 H20 O6 | SMILES: | O=C(C=C(/O)C=Cc1ccc(O)c(OC)c1)C=C/c2cc(OC)c(O)cc2 | InChi: | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-13,22,24-25H,1-2H3/b7-3+,8-4-,16-13- | Synonyms: | Curcumin, enol form | Definition date: | 2014-05-29 | Last modified: | 2021-03-13 | Release date: | 2014-10-08 | Identifier: | (1Z,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one |
|
![CW7 CW7](https://data.pdbj.org/pdbjplus/data/cc/svg/CW7.svg) | CW7 | Name: | Cotylenin A | Formula: | C33 H50 O11 | SMILES: | O4C(C5OC6C(O)C(OC2C1=C(C(C)C)CCC1(C)CC3C(O)(COC)CCC3C(=C)C2O)OC(C46O5)COC)(C7OC7)C | InChi: | InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h16,19-22,24-29,34-36H,3,8-15H2,1-2,4-7H3/t19-,20-,21-,22+,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+/m0/s1 | Synonyms: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol | Definition date: | 2011-07-07 | Last modified: | 2021-03-13 | Identifier: | (1R,3aR,5R,6R,9aR,10aS)-6-({(1S,2R,4S,5S,6R,8S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-[(2S)-oxiran-2-yl]-3,7,10,11-tetraoxatricyclo[6.2.1.0~1,6~]undec-4-yl}oxy)-1-(methoxymethyl)-9a-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-1,5-diol (non-preferred name) |
|
![CXU CXU](https://data.pdbj.org/pdbjplus/data/cc/svg/CXU.svg) | CXU | Name: | CLOXACILLIN (OPEN FORM) | Formula: | C19 H20 Cl N3 O5 S | SMILES: | O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c(onc3c2ccccc2Cl)C | InChi: | InChI=1S/C19H20ClN3O5S/c1-9-13(14(23-28-9)10-6-4-5-7-11(10)20)16(25)21-12(8-24)17-22-15(18(26)27)19(2,3)29-17/h4-8,12,15,17,22H,1-3H3,(H,21,25)(H,26,27)/t12-,15+,17-/m1/s1 | Synonyms: | (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | Definition date: | 2011-08-16 | Last modified: | 2021-03-13 | Identifier: | (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
|
![CY8 CY8](https://data.pdbj.org/pdbjplus/data/cc/svg/CY8.svg) | CY8 | Name: | Cyclopamine | Formula: | C27 H41 N O2 | SMILES: | OC6CC5=CCC4C(CC3=C(C1(OC2CC(CNC2C1C)C)CCC34)C)C5(C)CC6 | InChi: | InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 | Synonyms: | (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol | Definition date: | 2014-01-07 | Last modified: | 2021-03-13 | Release date: | 2014-03-05 | Identifier: | (3alpha,8alpha,14beta,22S,23R)-17,23-epoxyveratraman-3-ol |
|
![V6A V6A](https://data.pdbj.org/pdbjplus/data/cc/svg/V6A.svg) | V6A | Name: | selinexor, bound form | Formula: | C17 H13 F6 N7 O | SMILES: | c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3 | InChi: | InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31) | Synonyms: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide | Definition date: | 2020-07-06 | Last modified: | 2021-03-13 | Release date: | 2021-01-27 | Identifier: | 3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide |
|
![VAW VAW](https://data.pdbj.org/pdbjplus/data/cc/svg/VAW.svg) | VAW | Name: | (2S,3R,4S)-methyl 4-(2-(2-(1H-indol-3-yl)ethylamino)ethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate | Formula: | C27 H36 N2 O9 | SMILES: | O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(C=C)C2CCNCCc4c3ccccc3nc4 | InChi: | InChI=1S/C27H36N2O9/c1-3-16-18(9-11-28-10-8-15-12-29-20-7-5-4-6-17(15)20)19(25(34)35-2)14-36-26(16)38-27-24(33)23(32)22(31)21(13-30)37-27/h3-7,12,14,16,18,21-24,26-33H,1,8-11,13H2,2H3/t16-,18+,21-,22-,23+,24-,26+,27+/m1/s1 | Synonyms: | methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate | Definition date: | 2007-09-04 | Last modified: | 2021-03-13 | Identifier: | methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-(2-{[2-(1H-indol-3-yl)ethyl]amino}ethyl)-3,4-dihydro-2H-pyran-5-carboxylate |
|
![9BG 9BG](https://data.pdbj.org/pdbjplus/data/cc/svg/9BG.svg) | 9BG | Name: | 2',5'-GpAp | Formula: | C20 H26 N10 O14 P2 | SMILES: | c2nc1C(=O)N=C(N)Nc1n2C3C(C(C(O3)CO)O)OP(O)(OCC6OC(n5c4ncnc(N)c4nc5)C(C6OP(O)(=O)O)O)=O | InChi: | InChI=1S/C20H26N10O14P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)12(43-45(35,36)37)7(42-18)2-40-46(38,39)44-13-10(32)6(1-31)41-19(13)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,38,39)(H2,21,23,24)(H2,35,36,37)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | Synonyms: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methyl [(2~{R},3~{R},4~{R},5~{R})-2-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate | Definition date: | 2017-04-17 | Last modified: | 2021-03-13 | Release date: | 2017-09-27 | Identifier: | (2R,3S,4R,5R)-2-({[(R)-{[(2R,3R,4R,5R)-2-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl]oxy}(hydroxy)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-3-yl dihydrogen phosphate (non-preferred name) |
|
![9BJ 9BJ](https://data.pdbj.org/pdbjplus/data/cc/svg/9BJ.svg) | 9BJ | Name: | 3',3'-cdUMP | Formula: | C18 H24 N4 O16 P2 | SMILES: | C3(C(C1C(COP(=O)(OC(CCOP(O1)(=O)O)C(C(O)N2C(NC(C=C2)=O)=O)O)O)O3)O)N4C=CC(NC4=O)=O | InChi: | InChI=1S/C18H24N4O16P2/c23-10-1-4-21(17(28)19-10)15(27)12(25)8-3-6-34-39(30,31)38-14-9(7-35-40(32,33)37-8)36-16(13(14)26)22-5-2-11(24)20-18(22)29/h1-2,4-5,8-9,12-16,25-27H,3,6-7H2,(H,30,31)(H,32,33)(H,19,23,28)(H,20,24,29)/t8-,9-,12-,13-,14-,15-,16-/m1/s1 | Synonyms: | 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione | Definition date: | 2017-04-17 | Last modified: | 2021-03-13 | Release date: | 2017-09-27 | Identifier: | 1-{(2R,6R,8R,10aR,12R,13R,13aS)-6-[(1R,2R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-1,2-dihydroxyethyl]-2,8,13-trihydroxy-2,8-dioxohexahydro-2H,4H,8H,10H-2lambda~5~,8lambda~5~-furo[3,2-d][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-12-yl}pyrimidine-2,4(1H,3H)-dione |
|
![VDA VDA](https://data.pdbj.org/pdbjplus/data/cc/svg/VDA.svg) | VDA | Name: | (1R,2R,3R,5Z)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | Formula: | C28 H46 O5 S | SMILES: | O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O | InChi: | InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23-,24+,25+,26+,27+/m0/s1 | Synonyms: | (20S)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 | Definition date: | 2008-04-09 | Last modified: | 2021-03-13 | Identifier: | (1R,2S,3R,5Z,7E)-17-{(1S)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol |
|
![VDB VDB](https://data.pdbj.org/pdbjplus/data/cc/svg/VDB.svg) | VDB | Name: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol | Formula: | C28 H46 O5 S | SMILES: | O(CCO)C3C(O)C/C(=C/C=C1CCCC2(C(=CCC12)C(SCC(O)(CC)CC)C)C)CC3O | InChi: | InChI=1S/C28H46O5S/c1-5-28(32,6-2)18-34-19(3)22-11-12-23-21(8-7-13-27(22,23)4)10-9-20-16-24(30)26(25(31)17-20)33-15-14-29/h9-11,19,23-26,29-32H,5-8,12-18H2,1-4H3/b20-9-,21-10+/t19-,23+,24-,25-,26-,27-/m1/s1 | Synonyms: | (20R)-1alpha,25-dihydroxy-2beta-(2-hydroxyethoxy)-16-ene-22-thia-26,27-dimethyl-19,24-dinorvitamin D3 | Definition date: | 2008-04-09 | Last modified: | 2021-03-13 | Identifier: | (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol |
|
![6S7 6S7](https://data.pdbj.org/pdbjplus/data/cc/svg/6S7.svg) | 6S7 | Name: | 2-((5-(3,7-Diazabicyclo[3.3.1]nonan-3-yl)pyridin-3-yl)oxy)-N,N-dimethylethanamine | Formula: | C16 H26 N4 O | SMILES: | CN(C)CCOc1cncc(c1)N2C[CH]3CNC[CH](C3)C2 | InChi: | InChI=1S/C16H26N4O/c1-19(2)3-4-21-16-6-15(9-18-10-16)20-11-13-5-14(12-20)8-17-7-13/h6,9-10,13-14,17H,3-5,7-8,11-12H2,1-2H3/t13-,14+ | Synonyms: | 2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine | Definition date: | 2016-06-13 | Last modified: | 2021-03-13 | Release date: | 2016-07-06 | Identifier: | 2-[5-[(1~{R},5~{S})-3,7-diazabicyclo[3.3.1]nonan-3-yl]pyridin-3-yl]oxy-~{N},~{N}-dimethyl-ethanamine |
|
![6SA 6SA](https://data.pdbj.org/pdbjplus/data/cc/svg/6SA.svg) | 6SA | Name: | ACARBOSE DERIVED HEXASACCHARIDE | Formula: | C37 H63 N O28 | SMILES: | O(C4C(=CC(NC3C(OC(OC2C(O)C(O)C(OCC1OC(O)C(O)C(O)C1O)OC2CO)C(O)C3O)C)C(O)C4O)CO)C6OC(C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CO | InChi: | InChI=1S/C37H63NO28/c1-8-15(19(46)26(53)35(59-8)65-31-12(5-41)62-34(28(55)23(31)50)58-7-14-18(45)20(47)25(52)33(57)60-14)38-10-2-9(3-39)30(22(49)16(10)43)64-37-29(56)24(51)32(13(6-42)63-37)66-36-27(54)21(48)17(44)11(4-40)61-36/h2,8,10-57H,3-7H2,1H3/t8-,10+,11-,12-,13-,14-,15-,16+,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35-,36-,37-/m1/s1 | Synonyms: | 4,6-DIDEOXY-4-{[(4R,5R)-4-[(4-O-ALPHA-D-ERYTHRO-HEXOPYRANOSYL-ALPHA-D-ERYTHRO-HEXOPYRANOSYL)OXY]-5,6-DIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO-HEXOPYRANOSYL-(1->4)-ALPHA-D-XYLO-HEXOPYRANOSYL-(1->6)-BETA-D-ARABINO-HEXOPYRANOSE | Definition date: | 2004-09-15 | Last modified: | 2021-03-13 | Identifier: | 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-[(4-O-alpha-D-glucopyranosyl-alpha-D-glucopyranosyl)oxy]-5,6-dihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl-(1->4)-alpha-D-glucopyranosyl-(1->6)-beta-D-glucopyranose |
|