![ELA ELA](https://data.pdbj.org/pdbjplus/data/cc/svg/ELA.svg) | ELA | Name: | 9-OCTADECENOIC ACID | Formula: | C18 H34 O2 | SMILES: | O=C(O)CCCCCCC/C=C/CCCCCCCC | InChi: | InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | (9E)-octadec-9-enoic acid |
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![EN1 EN1](https://data.pdbj.org/pdbjplus/data/cc/svg/EN1.svg) | EN1 | Name: | (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid | Formula: | C9 H8 O4 | SMILES: | O=C(O)C(/O)=Cc1ccc(O)cc1 | InChi: | InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-5,10-11H,(H,12,13)/b8-5+ | Definition date: | 2009-09-11 | Last modified: | 2011-06-04 | Identifier: | (2E)-2-hydroxy-3-(4-hydroxyphenyl)prop-2-enoic acid |
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![EQO EQO](https://data.pdbj.org/pdbjplus/data/cc/svg/EQO.svg) | EQO | Name: | 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid | Formula: | C29 H24 O2 | SMILES: | CC1(C)CC=C(C#Cc2ccccc2)c3cc(C=Cc4ccc(cc4)C(O)=O)ccc13 | InChi: | InChI=1S/C29H24O2/c1-29(2)19-18-24(14-10-21-6-4-3-5-7-21)26-20-23(13-17-27(26)29)9-8-22-11-15-25(16-12-22)28(30)31/h3-9,11-13,15-18,20H,19H2,1-2H3,(H,30,31)/b9-8+ | Definition date: | 2009-11-16 | Last modified: | 2011-06-04 | Identifier: | 4-[(E)-2-[5,5-dimethyl-8-(2-phenylethynyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid |
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![4TN 4TN](https://data.pdbj.org/pdbjplus/data/cc/svg/4TN.svg) | 4TN | Name: | (2E)-3-[3-(3-ETHOXY-5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-4-HYDROXYPHENYL]ACRYLIC ACID | Formula: | C25 H30 O4 | SMILES: | O=C(O)C=Cc3cc(c1c(OCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3 | InChi: | InChI=1S/C25H30O4/c1-6-29-22-15-20-19(24(2,3)11-12-25(20,4)5)14-18(22)17-13-16(7-9-21(17)26)8-10-23(27)28/h7-10,13-15,26H,6,11-12H2,1-5H3,(H,27,28)/b10-8+ | Definition date: | 2007-03-27 | Last modified: | 2011-06-04 | Identifier: | (2E)-3-[3-(3-ethoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4-hydroxyphenyl]prop-2-enoic acid |
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![4X4 4X4](https://data.pdbj.org/pdbjplus/data/cc/svg/4X4.svg) | 4X4 | Name: | N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide | Formula: | C21 H18 N4 O3 | SMILES: | O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5 | InChi: | InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26) | Definition date: | 2010-09-28 | Last modified: | 2011-06-04 | Identifier: | N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide |
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![542 542](https://data.pdbj.org/pdbjplus/data/cc/svg/542.svg) | 542 | Name: | N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide | Formula: | C26 H25 F N6 O6 | SMILES: | Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5O | InChi: | InChI=1S/C26H25FN6O6/c1-28-23-19-24(31-11-30-23)33(12-32-19)26-22(37)21(36)18(39-26)3-2-8-29-25(38)16-9-14(10-17(34)20(16)35)13-4-6-15(27)7-5-13/h2-7,9-12,18,21-22,26,34-37H,8H2,1H3,(H,29,38)(H,28,30,31)/b3-2+/t18-,21-,22-,26-/m1/s1 | Definition date: | 2009-06-22 | Last modified: | 2011-06-04 | Identifier: | N-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine |
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![555 555](https://data.pdbj.org/pdbjplus/data/cc/svg/555.svg) | 555 | Name: | 4-(4-HYDROXYPHENYL)-1-NAPHTHALDEHYDE OXIME | Formula: | C17 H13 N O2 | SMILES: | Oc3ccc(c1ccc(C=NO)c2c1cccc2)cc3 | InChi: | InChI=1S/C17H13NO2/c19-14-8-5-12(6-9-14)16-10-7-13(11-18-20)15-3-1-2-4-17(15)16/h1-11,19-20H/b18-11+ | Definition date: | 2006-11-14 | Last modified: | 2011-06-04 | Identifier: | 4-(4-hydroxyphenyl)naphthalene-1-carbaldehyde oxime |
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![229 229](https://data.pdbj.org/pdbjplus/data/cc/svg/229.svg) | 229 | Name: | 7-({[(1R,2S)-2,3-DIHYDROXY-1-(HYDROXYMETHYL)PROPYL]AMINO}METHYL)-3,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE | Formula: | C11 H16 N4 O4 | SMILES: | O=C1c2c(N=CN1)c(cn2)CNC(C(O)CO)CO | InChi: | InChI=1S/C11H16N4O4/c16-3-7(8(18)4-17)12-1-6-2-13-10-9(6)14-5-15-11(10)19/h2,5,7-8,12-13,16-18H,1,3-4H2,(H,14,15,19)/t7-,8-/m1/s1 | Definition date: | 2007-03-14 | Last modified: | 2011-06-04 | Identifier: | 7-({[(1R,2S)-2,3-dihydroxy-1-(hydroxymethyl)propyl]amino}methyl)-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
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![23E 23E](https://data.pdbj.org/pdbjplus/data/cc/svg/23E.svg) | 23E | Name: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid | Formula: | C38 H38 N4 O5 | SMILES: | O=C(O)C=Cc1ccc(cc1)NC(=O)C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)cccc5)C6CCCCC6)CCCC7 | InChi: | InChI=1S/C38H38N4O5/c43-32-23-42-31-22-26(15-18-29(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-30(28)40-32)36(46)41-38(20-6-7-21-38)37(47)39-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25H,1-3,6-9,20-21,23H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b19-14+ | Definition date: | 2011-01-06 | Last modified: | 2011-06-04 | Identifier: | (2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid |
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![298 298](https://data.pdbj.org/pdbjplus/data/cc/svg/298.svg) | 298 | Name: | N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine | Formula: | C12 H20 N2 | SMILES: | N(=CC=CC)CCCC/N=C/C=CC | InChi: | InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10? | Definition date: | 2007-12-05 | Last modified: | 2011-06-04 | Identifier: | N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine |
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![BQM BQM](https://data.pdbj.org/pdbjplus/data/cc/svg/BQM.svg) | BQM | Name: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline | Formula: | C21 H18 F6 N2 O2 S | SMILES: | O=C(C=Cc2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3 | InChi: | InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+ | Definition date: | 2008-01-03 | Last modified: | 2011-06-04 | Identifier: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline |
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![BQN BQN](https://data.pdbj.org/pdbjplus/data/cc/svg/BQN.svg) | BQN | Name: | 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine | Formula: | C27 H22 F6 N2 O3 S | SMILES: | O=C(C=Cc3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4 | InChi: | InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+ | Definition date: | 2008-01-03 | Last modified: | 2011-06-04 | Identifier: | 4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine |
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![BR6 BR6](https://data.pdbj.org/pdbjplus/data/cc/svg/BR6.svg) | BR6 | Name: | (E)-4-((4-bromophenylimino)methyl)benzimidamide | Formula: | C14 H12 Br N3 | SMILES: | Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2 | InChi: | InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+ | Definition date: | 2009-10-13 | Last modified: | 2011-06-04 | Identifier: | 4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide |
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![BTY BTY](https://data.pdbj.org/pdbjplus/data/cc/svg/BTY.svg) | BTY | Name: | 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one | Formula: | C6 H7 N5 O | SMILES: | O=C1N=C(n2nc(cc2N1)C)N | InChi: | InChI=1S/C6H7N5O/c1-3-2-4-8-6(12)9-5(7)11(4)10-3/h2H,1H3,(H3,7,8,9,12) | Definition date: | 2007-09-12 | Last modified: | 2011-06-04 | Identifier: | 4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one |
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![BVD BVD](https://data.pdbj.org/pdbjplus/data/cc/svg/BVD.svg) | BVD | Name: | 5-BROMOVINYLDEOXYURIDINE | Formula: | C11 H13 Br N2 O5 | SMILES: | Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO | InChi: | InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | 5-[(E)-2-bromoethenyl]-2'-deoxyuridine |
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![FCF FCF](https://data.pdbj.org/pdbjplus/data/cc/svg/FCF.svg) | FCF | Name: | 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid | Formula: | C15 H14 N4 O6 | SMILES: | O=C2NC(C=NOCCON=Cc1cccc(C(=O)O)c1)=CC(=O)N2 | InChi: | InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+ | Definition date: | 2008-11-24 | Last modified: | 2011-06-04 | Identifier: | 3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid |
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![FCG FCG](https://data.pdbj.org/pdbjplus/data/cc/svg/FCG.svg) | FCG | Name: | (N5,C4A)-(ALPHA-HYDROXY-PROPANO)-3,4,4A,5-TETRAHYDRO-FLAVIN-ADENINE DINUCLEOTIDE | Formula: | C30 H43 N9 O16 P2 | SMILES: | O=C2NC(O)C73N(c1cc(c(cc1N(C3N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C)C(O)CC7 | InChi: | InChI=1S/C30H43N9O16P2/c1-12-5-14-15(6-13(12)2)39-19(42)3-4-30(39)27(35-29(47)36-28(30)46)37(14)7-16(40)21(43)17(41)8-52-56(48,49)55-57(50,51)53-9-18-22(44)23(45)26(54-18)38-11-34-20-24(31)32-10-33-25(20)38/h5-6,10-11,16-19,21-23,26-28,40-46H,3-4,7-9H2,1-2H3,(H,48,49)(H,50,51)(H2,31,32,33)(H2,35,36,47)/t16-,17+,18+,19+,21-,22+,23+,26+,27-,28+,30-/m0/s1 | Definition date: | 2006-01-05 | Last modified: | 2011-06-04 | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(1R,3aS,4R,7aS)-1,4-dihydroxy-10,11-dimethyl-6-oxo-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name) |
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![FI4 FI4](https://data.pdbj.org/pdbjplus/data/cc/svg/FI4.svg) | FI4 | Name: | (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol | Formula: | C20 H16 Cl F2 N5 O2 | SMILES: | Fc4ccc(Oc1nc2c(c(n1)NCC(O)C)c(nn2)c3ccccc3Cl)c(F)c4 | InChi: | InChI=1S/C20H16ClF2N5O2/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1 | Definition date: | 2008-12-11 | Last modified: | 2011-06-04 | Identifier: | (2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol |
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![FKA FKA](https://data.pdbj.org/pdbjplus/data/cc/svg/FKA.svg) | FKA | Name: | BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER | Formula: | C51 H76 N2 O14 | SMILES: | O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)CCOC(=O)NCc5ccccc5 | InChi: | InChI=1S/C51H76N2O14/c1-30-22-31(2)24-43(63-7)46-44(64-8)26-33(4)51(61,67-46)47(57)48(58)53-20-13-12-16-38(53)49(59)66-45(32(3)25-36-17-18-39(54)42(27-36)62-6)34(5)40(55)28-41(56)37(23-30)19-21-65-50(60)52-29-35-14-10-9-11-15-35/h9-11,14-15,23,25,31,33-34,36-40,42-46,54-55,61H,12-13,16-22,24,26-29H2,1-8H3,(H,52,60)/b30-23+,32-25+/t31-,33+,34+,36-,37+,38-,39+,40-,42+,43-,44-,45+,46+,51+/m0/s1 | Definition date: | 1999-07-08 | Last modified: | 2011-06-04 | Identifier: | 2-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-8-yl]ethyl benzylcarbamate |
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![935 935](https://data.pdbj.org/pdbjplus/data/cc/svg/935.svg) | 935 | Name: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine | Formula: | C21 H25 F3 N4 O | SMILES: | FC(F)(F)c3cc(c1nc(C=[N@H])ccc1)ccc3OCCCN2CCN(CC2)C | InChi: | InChI=1S/C21H25F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14-15,25H,3,8-13H2,1H3/b25-15+ | Definition date: | 2010-06-04 | Last modified: | 2011-06-04 | Identifier: | (E)-1-(6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridin-2-yl)methanimine |
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![CQU CQU](https://data.pdbj.org/pdbjplus/data/cc/svg/CQU.svg) | CQU | Name: | N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | Formula: | C15 H13 N7 | SMILES: | n1c4c(c(nc1)Nc3ccccc3c2nnc(n2)C)ccn4 | InChi: | InChI=1S/C15H13N7/c1-9-19-15(22-21-9)10-4-2-3-5-12(10)20-14-11-6-7-16-13(11)17-8-18-14/h2-8H,1H3,(H,19,21,22)(H2,16,17,18,20) | Definition date: | 2008-04-08 | Last modified: | 2011-06-04 | Identifier: | N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
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![CQW CQW](https://data.pdbj.org/pdbjplus/data/cc/svg/CQW.svg) | CQW | Name: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine | Formula: | C12 H11 Cl N6 | SMILES: | Clc4c1c(ncnc1N3Cc2ncnc2CC3)nc4 | InChi: | InChI=1S/C12H11ClN6/c13-7-3-14-11-10(7)12(18-6-17-11)19-2-1-8-9(4-19)16-5-15-8/h3,5-6H,1-2,4H2,(H,15,16)(H,14,17,18) | Definition date: | 2008-04-15 | Last modified: | 2011-06-04 | Identifier: | 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine |
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![CVB CVB](https://data.pdbj.org/pdbjplus/data/cc/svg/CVB.svg) | CVB | Name: | 4-(CARBOXYVIN-2-YL)PHENYLBORONIC ACID | Formula: | C9 H9 B O4 | SMILES: | O=C(O)C=Cc1ccc(B(O)O)cc1 | InChi: | InChI=1S/C9H9BO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6,13-14H,(H,11,12)/b6-3+ | Definition date: | 2001-11-20 | Last modified: | 2011-06-04 | Identifier: | (2E)-3-[4-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
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![CY6 CY6](https://data.pdbj.org/pdbjplus/data/cc/svg/CY6.svg) | CY6 | Name: | N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE | Formula: | C29 H42 N4 O7 | SMILES: | O=C(NC(C(=O)CC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC=C(/C)C)C(C)C)c2noc(c2)C | InChi: | InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1 | Definition date: | 2005-09-14 | Last modified: | 2011-06-04 | Identifier: | ethyl (2E,4S)-4-{[(2R,5S)-6-methyl-2-(3-methylbut-2-en-1-yl)-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate |
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![CYU CYU](https://data.pdbj.org/pdbjplus/data/cc/svg/CYU.svg) | CYU | Name: | CALYCULIN A | Formula: | C50 H81 N4 O15 P | SMILES: | N#CC=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)CC=Cc2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C | InChi: | InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1 | Definition date: | 2002-01-16 | Last modified: | 2011-06-04 | Identifier: | (2R,3R,5R,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(1S)-3-{[4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanoyl]amino}-1-methylpropyl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate (non-preferred name) |
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