 | | 7AS | | Name: | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl
}-L-leucinamide | | Formula: | C25 H29 F4 N3 O3 S | | SMILES: | c2cc(c1ccc(S(=O)(C)=O)cc1)ccc2C(NC(CC(C)(C)F)C(=O)NC3(CC3)[C@H]=N)C(F)(F)F | | InChi: | InChI=1S/C25H29F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,15,20-21,30-31H,12-14H2,1-3H3,(H,32,33)/b30-15-/t20-,21-/m0/s1 | | Synonyms: | covalently linked Odanacatib | | Definition date: | 2016-09-26 | | Last modified: | 2020-06-17 | | Release date: | 2017-01-25 | | Identifier: | 4-fluoro-N-{1-[(Z)-iminomethyl]cyclopropyl}-N~2~-{(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl}-L-leucinamide |
|
 | | NF | | Name: | N,N'-(3,7-DIAZANONYLENE)-BIS-NAPHTHALIMIDE | | Formula: | C31 H30 N4 O4 | | SMILES: | O=C3c1c2c(ccc1)cccc2C(=O)N3CC[NH2+]CCC[NH2+]CCN6C(=O)c5cccc4cccc(c45)C6=O | | InChi: | InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2/p+2 | | Synonyms: | LU-79553 | | Definition date: | 1999-09-02 | | Last modified: | 2020-06-17 | | Identifier: | N,N'-bis[2-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)ethyl]propane-1,3-diaminium |
|
 | | NHR | | Name: | 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID | | Formula: | C23 H22 N4 O8 | | SMILES: | O=C(O)C(NC(=O)c1ccc(cc1)C(C(=O)O)Cc3cc2c(nc(nc2O)N)cc3)CCC(=O)O | | InChi: | InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1 | | Synonyms: | (10R)-10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID | | Definition date: | 1999-07-30 | | Last modified: | 2020-06-17 | | Identifier: | N-({4-[(1R)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-carboxyethyl]phenyl}carbonyl)-L-glutamic acid |
|
 | | 57M | | Name: | Muraymycin D2 | | Formula: | C37 H61 N11 O16 | | SMILES: | C(CNC(C(CC(C)C)NC(=O)C(C1NC(N)=NCC1)NC(=O)NC(C(C)C)C(=O)O)=O)CNC(C(OC2C(O)C(C(O2)CN)O)C3C(O)C(C(O3)N4C=CC(NC4=O)=O)O)C(O)=O | | InChi: | InChI=1S/C37H61N11O16/c1-14(2)12-17(43-30(55)21(16-6-10-42-35(39)44-16)47-36(60)46-20(15(3)4)32(56)57)29(54)41-9-5-8-40-22(33(58)59)27(64-34-26(53)23(50)18(13-38)62-34)28-24(51)25(52)31(63-28)48-11-7-19(49)45-37(48)61/h7,11,14-18,20-28,31,34,40,50-53H,5-6,8-10,12-13,38H2,1-4H3,(H,41,54)(H,43,55)(H,56,57)(H,58,59)(H3,39,42,44)(H,45,49,61)(H2,46,47,60)/t16-,17-,18+,20-,21-,22-,23+,24-,25+,26+,27-,28-,31+,34-/m0/s1 | | Synonyms: | N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo
-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]am
ino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine | | Definition date: | 2015-08-07 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-02 | | Identifier: | N-({(1S)-2-{[(2S)-1-{[3-({(1S,2S)-2-[(5-amino-5-deoxy-beta-D-ribofuranosyl)oxy]-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]ethyl}amino)propyl]amino}-4-methyl-1-oxopentan-2-yl]amino}-1-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-2-oxoethyl}carbamoyl)-L-valine |
|
 | | 5CY | | Name: | 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-y
l}-3,3-dimethyl-3H-indolium | | Formula: | C31 H39 N2 O2 | | SMILES: | OCCC[N+]=2c1ccccc1C(C=2C=CC=CC=C4N(c3ccccc3C4(C)C)CCCO)(C)C | | InChi: | InChI=1S/C31H39N2O2/c1-30(2)24-14-8-10-16-26(24)32(20-12-22-34)28(30)18-6-5-7-19-29-31(3,4)25-15-9-11-17-27(25)33(29)21-13-23-35/h5-11,14-19,34-35H,12-13,20-23H2,1-4H3/q+1 | | Synonyms: | N,N'-(dipropyl)-tetramethylindodicarbocyanine | | Definition date: | 2013-04-17 | | Last modified: | 2020-06-17 | | Identifier: | 1-(3-hydroxypropyl)-2-{(1E,3E,5E)-5-[1-(3-hydroxypropyl)-3,3-dimethyl-1,3-dihydro-2H-indol-2-ylidene]penta-1,3-dien-1-yl}-3,3-dimethyl-3H-indolium |
|
 | | O31 | | Name: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclop
ropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,
3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide | | Formula: | C38 H46 F4 N6 O9 S | | SMILES: | C7(C(C(NS(C1(C)CC1)(=O)=O)=O)(NC(C3CC4Oc6c(C(C=CCOC2C(CCC2)OC(=O)NC(C(N3C4)=O)C(C)(C)C)(F)F)nc5ccccc5n6)=O)C7)C(F)F | | InChi: | InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1 | | Synonyms: | glecaprevir | | Definition date: | 2019-06-05 | | Last modified: | 2020-06-17 | | Release date: | 2020-06-10 | | Identifier: | (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20-difluoro-5,8-dioxo-2,3,3a,5,6,7,8,11,12,20,23,24a-dodecahydro-1H,10H-9,12-methanocyclopenta[18,19][1,10,17,3,6]trioxadiazacyclononadecino[11,12-b]quinoxaline-10-carboxamide |
|
 | | O33 | | Name: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-
L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide | | Formula: | C40 H45 N5 O7 S2 | | SMILES: | O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CSC)Cc5ccccc5)CSC6(C)C | | InChi: | InChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1 | | Synonyms: | KNI-10033 | | Definition date: | 2007-04-18 | | Last modified: | 2020-06-17 | | Identifier: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide |
|
 | | P42 | | Name: | (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate | | Formula: | C42 H88 N O8 P | | SMILES: | [O-]P(=O)(OCC[N+](C)(C)C)OCC(OC(O)CCCCCCCCCCCCCCC)COC(O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C42H88NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h40-42,44-45H,6-39H2,1-5H3/t40-,41+,42+/m0/s1 | | Synonyms: | 1-Stearoyl-2-Palmitoyl-sn-Glycero-3-Phosphocholine | | Definition date: | 2008-11-25 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-2-{[(1R)-1-hydroxyhexadecyl]oxy}-3-{[(1R)-1-hydroxyoctadecyl]oxy}propyl 2-(trimethylammonio)ethyl phosphate |
|
 | | 1Z0 | | Name: | N-methyl-D-phenylalanyl-N-{(1S)-4-carbamimidamido-1-[(6-carboxy-1,3-benzothiazol-2-yl)carbonyl]butyl}-L-prolinamide | | Formula: | C29 H35 N7 O5 S | | SMILES: | O=C(N1CCCC1C(=O)NC(C(=O)c2nc3ccc(cc3s2)C(=O)O)CCCNC(=[N@H])N)C(NC)Cc4ccccc4 | | InChi: | InChI=1S/C29H35N7O5S/c1-32-21(15-17-7-3-2-4-8-17)27(39)36-14-6-10-22(36)25(38)34-20(9-5-13-33-29(30)31)24(37)26-35-19-12-11-18(28(40)41)16-23(19)42-26/h2-4,7-8,11-12,16,20-22,32H,5-6,9-10,13-15H2,1H3,(H,34,38)(H,40,41)(H4,30,31,33)/t20-,21+,22-/m0/s1 | | Synonyms: | RWJ-51438 | | Definition date: | 2008-08-15 | | Last modified: | 2020-06-17 | | Identifier: | N-methyl-D-phenylalanyl-N-[(2S)-5-carbamimidamido-1-(6-carboxy-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-L-prolinamide |
|
 | | 1Z7 | | Name: | N-(3-methylbutanoyl)-L-valyl-N-{(1S)-1-[(R)-[(1R)-1-benzyl-2-methoxy-2-oxoethoxy](hydroxy)phosphoryl]-3-methylbutyl}-L-
valinamide | | Formula: | C30 H50 N3 O8 P | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)C(C)C)C(C)C)CC(C)C | | InChi: | InChI=1S/C30H50N3O8P/c1-18(2)15-24(34)31-26(20(5)6)29(36)33-27(21(7)8)28(35)32-25(16-19(3)4)42(38,39)41-23(30(37)40-9)17-22-13-11-10-12-14-22/h10-14,18-21,23,25-27H,15-17H2,1-9H3,(H,31,34)(H,32,35)(H,33,36)(H,38,39)/t23-,25+,26-,27-/m0/s1 | | Synonyms: | IVA-VAL-VAL-LP(0)FOMe | | Definition date: | 2008-08-19 | | Last modified: | 2020-06-17 | | Identifier: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-hydroxy{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]oxy}phosphoryl]-3-methylbutyl}-L-valinamide |
|
 | | 3XU | | Name: | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-
23-en-1-aminium 4-oxide | | Formula: | C47 H94 N2 O6 P | | SMILES: | O=P(OCC(NC(=O)CCCCCCCCCCCCCC=C/CCCCCCCC)C(O)C=C/CCCCCCCCCCCCC)(OCC[N+](C)(C)C)O | | InChi: | InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h20-21,38,40,45-46,50H,6-19,22-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b21-20-,40-38-/t45-,46-/m0/s1 | | Synonyms: | N_nervonoyl_D_erythro_sphingosylphosphorylcholine | | Definition date: | 2014-12-08 | | Last modified: | 2020-06-17 | | Release date: | 2015-02-04 | | Identifier: | (4S,7S,23Z)-4-hydroxy-7-[(1S,2Z)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphadotriacont-23-en-1-aminium 4-oxide |
|
 | | PAD | | Name: | 5-BETA-D-RIBOFURANOSYLPICOLINAMIDE ADENINE-DINUCLEOTIDE | | Formula: | C21 H27 N7 O14 P2 | | SMILES: | NC(=O)c1cccc([nH+]1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O | | InChi: | InChI=1S/C21H27N7O14P2/c22-18-12-20(25-6-24-18)28(7-26-12)21-16(32)14(30)11(41-21)5-39-44(36,37)42-43(34,35)38-4-10-13(29)15(31)17(40-10)8-2-1-3-9(27-8)19(23)33/h1-3,6-7,10-11,13-17,21,29-32H,4-5H2,(H2,23,33)(H,34,35)(H,36,37)(H2,22,24,25)/t10-,11-,13-,14-,15-,16-,17+,21-/m1/s1 | | Synonyms: | CPAD | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | [(2R,3S,4R,5S)-5-(6-aminocarbonylpyridin-1-ium-2-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate |
|
 | | PC7 | | Name: | (7S)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSAN-1-AMINIUM 4-OXIDE | | Formula: | C42 H85 N O8 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/p+1/t40-/m0/s1 | | Synonyms: | PHOSPHATIDYLCHOLINE | | Definition date: | 2006-06-29 | | Last modified: | 2020-06-17 | | Identifier: | (4R,7S)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-9-oxo-3,5,8-trioxa-4-phosphahexacosan-1-aminium 4-oxide |
|
 | | 40M | | Name: | N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide | | Formula: | C26 H24 Cl2 N4 O3 | | SMILES: | O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC | | InChi: | InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32) | | Synonyms: | BLU9931 bound form | | Definition date: | 2015-01-05 | | Last modified: | 2020-06-17 | | Release date: | 2015-04-01 | | Identifier: | N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide |
|
 | | PCK | | Name: | (7R,18S,19R)-18,19-DIBROMO-7-{[(9S,10S)-9,10-DIBROMOOCTADECANOYL]OXY}-4-HYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-P
HOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE | | Formula: | C44 H85 Br4 N O8 P | | SMILES: | BrC(CCCCCCCC)C(Br)CCCCCCCC(=O)OCC(OC(=O)CCCCCCCC(Br)C(Br)CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O | | InChi: | InChI=1S/C44H84Br4NO8P/c1-6-8-10-12-16-22-28-39(45)41(47)30-24-18-14-20-26-32-43(50)54-36-38(37-56-58(52,53)55-35-34-49(3,4)5)57-44(51)33-27-21-15-19-25-31-42(48)40(46)29-23-17-13-11-9-7-2/h38-42H,6-37H2,1-5H3/p+1/t38-,39-,40+,41+,42+/m1/s1 | | Synonyms: | TETRABROMINATED PHOSPHATIDYLCHOLINE | | Definition date: | 2006-06-30 | | Last modified: | 2020-06-17 | | Identifier: | (4R,7R,18S,19R)-18,19-dibromo-7-{[(9S,10S)-9,10-dibromooctadecanoyl]oxy}-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide |
|
 | | PI7 | | Name: | N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6,9-DIAZA-BICYCLO[11.2.2]
HEPTADECA-1(16),13(17),14-TRIEN-11-YAMINO)-2-HYDROXY-1-(4-HYDROXY-BENZYL) -PROPYL]-3-METHYL-2-PROPIONYLAMINO-BUTYRAMIDE | | Formula: | C36 H53 N5 O7 | | SMILES: | O=C(NC(C(=O)NC(Cc1ccc(O)cc1)C(O)CNC3C(=O)NC(C(=O)NCCCOc2ccc(cc2)C3)C(C)CC)C(C)C)CC | | InChi: | InChI=1S/C36H53N5O7/c1-6-23(5)33-35(46)37-17-8-18-48-27-15-11-25(12-16-27)20-29(34(45)41-33)38-21-30(43)28(19-24-9-13-26(42)14-10-24)39-36(47)32(22(3)4)40-31(44)7-2/h9-16,22-23,28-30,32-33,38,42-43H,6-8,17-21H2,1-5H3,(H,37,46)(H,39,47)(H,40,44)(H,41,45)/t23-,28-,29-,30+,32-,33-/m0/s1 | | Synonyms: | MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 7 | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | N-[(1S,2R)-2-hydroxy-1-(4-hydroxybenzyl)-3-{[(8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]amino}propyl]-N~2~-propanoyl-L-valinamide |
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 | | PIB | | Name: | 2-(BUTANOYLOXY)-1-{[(HYDROXY{[2,3,4,6-TETRAHYDROXY-5-(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL
BUTANOATE | | Formula: | C17 H32 O16 P2 | | SMILES: | O=C(OCC(OC(=O)CCC)COP(=O)(OC1C(O)C(O)C(O)C(OP(=O)(O)O)C1O)O)CCC | | InChi: | InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14+,15+,16+,17-/m0/s1 | | Synonyms: | D-MYO-PHOSPHATIDYLINOSITOL 3-PHOSPHATED (+)-SN-1,2-DI-O-BUTANOYLGLYCERYL,3-O-PHOSPHO | | Definition date: | 2001-06-15 | | Last modified: | 2020-06-17 | | Identifier: | (2S)-3-{[(S)-hydroxy{[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate |
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 | | PT5 | | Name: | [(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho
ryl]oxy-propan-2-yl] (8Z)-icosa-5,8,11,14-tetraenoate | | Formula: | C47 H85 O19 P3 | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | InChi: | InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17?,24-22-,30-28?/t39-,42-,43+,44+,45-,46-,47-/m1/s1 | | Synonyms: | Phosphatidylinositol 4,5-bisphosphate | | Definition date: | 2009-04-22 | | Last modified: | 2020-06-17 | | Identifier: | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (8~{Z})-icosa-5,8,11,14-tetraenoate |
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 | | 15U | | Name: | (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic
acid | | Formula: | C23 H36 N6 O5 S | | SMILES: | O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N | | InChi: | InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1 | | Synonyms: | S-argatroban | | Definition date: | 2012-10-16 | | Last modified: | 2020-06-17 | | Release date: | 2013-03-13 | | Identifier: | (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid |
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 | | PVN | | Name: | PHYCOVIOLOBILIN | | Formula: | C33 H40 N4 O6 | | SMILES: | CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)CC)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C | | InChi: | InChI=1S/C33H40N4O7/c1-7-20-15(2)25(36-33(20)44)12-23-16(3)21(8-10-29(39)40)26(34-23)14-27-22(9-11-30(41)42)17(4)24(35-27)13-28-31(19(6)38)18(5)32(43)37-28/h12,14,19,28,35,38H,7-11,13H2,1-6H3,(H,36,44)(H,37,43)(H,39,40)(H,41,42)/b25-12+,26-14-/t19?,28-/m1/s1 | | Synonyms: | Phycoviolobilin, bound form | | Definition date: | 2006-11-02 | | Last modified: | 2020-06-17 | | Identifier: | 3-[5-[[(2R)-3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-2-[(Z)-[5-[(E)-(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
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 | | RA4 | | Name: | N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE | | Formula: | C23 H35 N7 O5 | | SMILES: | O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2 | | InChi: | InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1 | | Synonyms: | 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE | | Definition date: | 2005-02-03 | | Last modified: | 2020-06-17 | | Identifier: | N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide |
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 | | 2Y2 | | Name: | N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfa
nyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide | | Formula: | C33 H48 N6 O5 S | | SMILES: | O=C(c2nc1ccccc1n2)NC(C(=O)NC(CC3CCCCC3)C(O)CC(C(=O)NCCN4CCOCC4)CC#C)CSC | | InChi: | InChI=1S/C33H48N6O5S/c1-3-9-24(31(41)34-14-15-39-16-18-44-19-17-39)21-29(40)27(20-23-10-5-4-6-11-23)37-32(42)28(22-45-2)38-33(43)30-35-25-12-7-8-13-26(25)36-30/h1,7-8,12-13,23-24,27-29,40H,4-6,9-11,14-22H2,2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,43)/t24-,27+,28+,29-/m1/s1 | | Synonyms: | CP-108,420 | | Definition date: | 2010-11-10 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2R)-1-{[(2S,3R,5R)-1-cyclohexyl-3-hydroxy-5-{[2-(morpholin-4-yl)ethyl]carbamoyl}oct-7-yn-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]-1H-benzimidazole-2-carboxamide |
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 | | 2Y4 | | Name: | N-[(2S)-1-[[(2S)-1-[[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-pentan-2-yl]amino]-1-oxo-hexan-2
-yl]amino]-1-oxo-3-phenyl-propan-2-yl]morpholine-4-carboxamide | | Formula: | C32 H49 F2 N5 O6 | | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(CC1CCCCC1)C(O)C(F)(F)C(=O)NC)CCCC)Cc2ccccc2)N3CCOCC3 | | InChi: | InChI=1S/C32H49F2N5O6/c1-3-4-15-24(28(41)37-25(20-22-11-7-5-8-12-22)27(40)32(33,34)30(43)35-2)36-29(42)26(21-23-13-9-6-10-14-23)38-31(44)39-16-18-45-19-17-39/h6,9-10,13-14,22,24-27,40H,3-5,7-8,11-12,15-21H2,1-2H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t24-,25-,26-,27+/m0/s1 | | Synonyms: | CP-81,198 | | Definition date: | 2010-11-09 | | Last modified: | 2020-06-17 | | Identifier: | N-[(2S)-1-{[(2S)-1-{[(2S,3R)-1-cyclohexyl-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxopentan-2-yl]amino}-1-oxohexan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide (non-preferred name) |
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 | | RNR | | Name: | 3,6-bis(3-(3'-(R)-fluoropyrrolindino)propionamido)acridine | | Formula: | C27 H31 F2 N5 O2 | | SMILES: | O=C(Nc4cc3nc2cc(NC(=O)CCN1CCC(F)C1)ccc2cc3cc4)CCN5CCC(F)C5 | | InChi: | InChI=1S/C27H31F2N5O2/c28-20-5-9-33(16-20)11-7-26(35)30-22-3-1-18-13-19-2-4-23(15-25(19)32-24(18)14-22)31-27(36)8-12-34-10-6-21(29)17-34/h1-4,13-15,20-21H,5-12,16-17H2,(H,30,35)(H,31,36)/t20-,21-/m1/s1 | | Synonyms: | N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide} | | Definition date: | 2010-07-27 | | Last modified: | 2020-06-17 | | Identifier: | N,N'-acridine-3,6-diylbis{3-[(3R)-3-fluoropyrrolidin-1-yl]propanamide} |
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 | | RO0 | | Name: | 1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE | | Formula: | C33 H38 N2 O5 | | SMILES: | O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C | | InChi: | InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3 | | Synonyms: | ISOQUINOLINE DERIVATIVE PA-082 | | Definition date: | 2006-02-03 | | Last modified: | 2020-06-17 | | Identifier: | 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline |
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