![J9Y J9Y](https://data.pdbj.org/pdbjplus/data/cc/svg/J9Y.svg) | J9Y | Name: | (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate | Formula: | C7 H16 N4 O3 | SMILES: | NC(CCC/[N+](O)=C(/N)NC)C([O-])=O | InChi: | InChI=1S/C7H16N4O3/c1-10-7(9)11(14)4-2-3-5(8)6(12)13/h5,14H,2-4,8H2,1H3,(H3,9,10,12,13)/t5-/m0/s1 | Definition date: | 2018-08-27 | Last modified: | 2019-02-01 | Release date: | 2019-02-06 | Identifier: | (2S)-2-amino-5-{[(E)-amino(methylamino)methylidene](hydroxy)azaniumyl}pentanoate |
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![HVS HVS](https://data.pdbj.org/pdbjplus/data/cc/svg/HVS.svg) | HVS | Name: | (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate | Formula: | C13 H11 O4 | SMILES: | C(/c1ccccc1)(=CC(C)=[C@H]C(=O)C(O)=O)[O-] | InChi: | InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7- | Definition date: | 2018-07-26 | Last modified: | 2019-01-25 | Release date: | 2019-01-30 | Identifier: | (1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate |
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![F5S F5S](https://data.pdbj.org/pdbjplus/data/cc/svg/F5S.svg) | F5S | Name: | (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one | Formula: | C26 H27 N O7 | SMILES: | C2/C(C=CC=CC1C(O1)CC(OC(c3c(O)cc(cc23)O)=O)C)=NOCc4ccc(OC)cc4 | InChi: | InChI=1S/C26H27NO7/c1-16-11-24-23(34-24)6-4-3-5-19(27-32-15-17-7-9-21(31-2)10-8-17)12-18-13-20(28)14-22(29)25(18)26(30)33-16/h3-10,13-14,16,23-24,28-29H,11-12,15H2,1-2H3/b5-3+,6-4-,27-19-/t16-,23-,24-/m1/s1 | Definition date: | 2018-03-01 | Last modified: | 2019-01-25 | Release date: | 2019-01-30 | Identifier: | (1aR,2Z,4E,6E,14R,15aR)-9,11-dihydroxy-6-{[(4-methoxyphenyl)methoxy]imino}-14-methyl-1a,6,7,14,15,15a-hexahydro-12H-oxireno[e][2]benzoxacyclotetradecin-12-one |
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![YY4 YY4](https://data.pdbj.org/pdbjplus/data/cc/svg/YY4.svg) | YY4 | Name: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Formula: | C30 H33 Cl2 N7 O4 | SMILES: | COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c4c(C2)cnc(Nc3ccccc3)n4)C5CCN(C5)C([C@H]=CCN(C)C)=O)=O | InChi: | InChI=1S/C30H33Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h5-11,15-16,21H,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1 | Definition date: | 2017-02-03 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(phenylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
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![YY5 YY5](https://data.pdbj.org/pdbjplus/data/cc/svg/YY5.svg) | YY5 | Name: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Formula: | C27 H35 Cl2 N7 O4 | SMILES: | COc1cc(OC)c(Cl)c(c1Cl)N2C(N(c3c(C2)cnc(NC(C)C)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O | InChi: | InChI=1S/C27H35Cl2N7O4/c1-16(2)31-26-30-13-17-14-35(24-22(28)19(39-5)12-20(40-6)23(24)29)27(38)36(25(17)32-26)18-9-11-34(15-18)21(37)8-7-10-33(3)4/h7-8,12-13,16,18H,9-11,14-15H2,1-6H3,(H,30,31,32)/b8-7+/t18-/m0/s1 | Definition date: | 2017-02-03 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-[(propan-2-yl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
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![YY6 YY6](https://data.pdbj.org/pdbjplus/data/cc/svg/YY6.svg) | YY6 | Name: | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Formula: | C30 H39 Cl2 N7 O4 | SMILES: | COc1cc(OC)c(Cl)c(c1Cl)N4Cc3cnc(NC2CCCCC2)nc3N(C4=O)C5CCN(C5)C([C@H]=CCN(C)C)=O | InChi: | InChI=1S/C30H39Cl2N7O4/c1-36(2)13-8-11-24(40)37-14-12-21(18-37)39-28-19(16-33-29(35-28)34-20-9-6-5-7-10-20)17-38(30(39)41)27-25(31)22(42-3)15-23(43-4)26(27)32/h8,11,15-16,20-21H,5-7,9-10,12-14,17-18H2,1-4H3,(H,33,34,35)/b11-8+/t21-/m0/s1 | Definition date: | 2017-02-03 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | 7-(cyclohexylamino)-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
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![YY7 YY7](https://data.pdbj.org/pdbjplus/data/cc/svg/YY7.svg) | YY7 | Name: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one | Formula: | C25 H31 Cl2 N7 O4 | SMILES: | COc1c(Cl)c(c(c(c1)OC)Cl)N2C(N(c3c(C2)cnc(NC)n3)C4CCN(C4)C([C@H]=CCN(C)C)=O)=O | InChi: | InChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)/b7-6+/t16-/m0/s1 | Definition date: | 2017-02-03 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one |
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![97O 97O](https://data.pdbj.org/pdbjplus/data/cc/svg/97O.svg) | 97O | Name: | 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole | Formula: | C21 H22 N2 O4 | SMILES: | COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23 | InChi: | InChI=1S/C21H22N2O4/c1-24-13-7-5-12(6-8-13)19-18-15-11-17(25-2)21(27-4)20(26-3)14(15)9-10-16(18)22-23-19/h5-8,11H,9-10H2,1-4H3,(H,22,23) | Definition date: | 2018-01-26 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole |
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![EMV EMV](https://data.pdbj.org/pdbjplus/data/cc/svg/EMV.svg) | EMV | Name: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine | Formula: | C27 H31 N O S2 | SMILES: | c2c(c1cscc1)csc2COc3cccc(c3)CN(CC=CC#CC(C)(C)C)CC | InChi: | InChI=1S/C27H31NOS2/c1-5-28(14-8-6-7-13-27(2,3)4)18-22-10-9-11-25(16-22)29-19-26-17-24(21-31-26)23-12-15-30-20-23/h6,8-12,15-17,20-21H,5,14,18-19H2,1-4H3/b8-6+ | Definition date: | 2018-01-22 | Last modified: | 2019-01-11 | Release date: | 2019-01-16 | Identifier: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine |
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![CGM CGM](https://data.pdbj.org/pdbjplus/data/cc/svg/CGM.svg) | CGM | Name: | (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside | Formula: | C31 H51 N O9 | SMILES: | C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C | InChi: | InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1 | Definition date: | 2017-09-22 | Last modified: | 2018-12-14 | Release date: | 2018-12-19 | Identifier: | (4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside |
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![CVT CVT](https://data.pdbj.org/pdbjplus/data/cc/svg/CVT.svg) | CVT | Name: | 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide | Formula: | C21 H20 N2 O4 | SMILES: | COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23 | InChi: | InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+ | Definition date: | 2017-12-08 | Last modified: | 2018-12-14 | Release date: | 2018-12-19 | Identifier: | 3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide |
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![CVZ CVZ](https://data.pdbj.org/pdbjplus/data/cc/svg/CVZ.svg) | CVZ | Name: | 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione | Formula: | C33 H44 N6 O6 | SMILES: | CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O | InChi: | InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+ | Definition date: | 2017-12-09 | Last modified: | 2018-12-07 | Release date: | 2018-12-12 | Identifier: | 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione |
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![J9P J9P](https://data.pdbj.org/pdbjplus/data/cc/svg/J9P.svg) | J9P | Name: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid | Formula: | C21 H36 O5 | SMILES: | CCCCC(CC=CC1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O | InChi: | InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1 | Definition date: | 2018-08-27 | Last modified: | 2018-11-30 | Release date: | 2018-12-05 | Identifier: | (11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid |
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![8CT 8CT](https://data.pdbj.org/pdbjplus/data/cc/svg/8CT.svg) | 8CT | Name: | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene | Formula: | C40 H56 | SMILES: | CC=1CCCC(C=1[C@H]=[C@H]C(=[C@H][C@H]=[C@H]C(C)=[C@H][C@H]=[C@H][C@H]=C(C)[C@H]=[C@H][C@H]=C(C)[C@H]=[C@H]C2C(C)=CCCC2(C)C)C)(C)C | InChi: | InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25+,28-26+,31-17+,32-18-,33-21+,34-22+/t37-/m0/s1 | Definition date: | 2018-10-12 | Last modified: | 2018-11-16 | Release date: | 2018-11-21 | Identifier: | (6'R,11cis,11'cis,13cis,15cis)-4',5'-didehydro-5',6'-dihydro-beta,beta-carotene |
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![H77 H77](https://data.pdbj.org/pdbjplus/data/cc/svg/H77.svg) | H77 | Name: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid | Formula: | C28 H34 N4 O4 S | SMILES: | C(=O)(O)c2c1sc(cc1ncc2)C(c3cc(ccc3)NC(=O)[C@H]=[C@H]CN(C)C)OCCN4CCCCC4 | InChi: | InChI=1S/C28H34N4O4S/c1-31(2)13-7-10-25(33)30-21-9-6-8-20(18-21)26(36-17-16-32-14-4-3-5-15-32)24-19-23-27(37-24)22(28(34)35)11-12-29-23/h6-12,18-19,26H,3-5,13-17H2,1-2H3,(H,30,33)(H,34,35)/b10-7+/t26-/m1/s1 | Definition date: | 2018-06-11 | Last modified: | 2018-11-16 | Release date: | 2018-11-21 | Identifier: | 2-{(R)-(3-{[(2E)-4-(dimethylamino)but-2-enoyl]amino}phenyl)[2-(piperidin-1-yl)ethoxy]methyl}thieno[3,2-b]pyridine-7-carboxylic acid |
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![FWE FWE](https://data.pdbj.org/pdbjplus/data/cc/svg/FWE.svg) | FWE | Name: | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid | Formula: | C44 H38 N6 O12 | SMILES: | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)N)c(OC)c2O)C(O)=O | InChi: | InChI=1S/C44H38N6O12/c1-22(20-23-4-14-28(51)15-5-23)39(54)46-26-10-6-24(7-11-26)41(56)49-33-21-34(45)50(43(33)58)27-12-8-25(9-13-27)40(55)47-31-18-16-29(35(52)37(31)61-2)42(57)48-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-21,33,51-53H,45H2,1-3H3,(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H,59,60)/b22-20+/t33-/m0/s1 | Definition date: | 2018-08-03 | Last modified: | 2018-11-16 | Release date: | 2018-11-21 | Identifier: | 4-[[4-[[4-[(3~{S})-5-azanyl-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2-oxidanylidene-3~{H}-pyrrol-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
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![FWW FWW](https://data.pdbj.org/pdbjplus/data/cc/svg/FWW.svg) | FWW | Name: | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid | Formula: | C44 H37 N5 O13 | SMILES: | COc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)c3ccc(cc3)N4C(=O)C[CH](NC(=O)c5ccc(NC(=O)C(C)=Cc6ccc(O)cc6)cc5)C4=O)c(OC)c2O)C(O)=O | InChi: | InChI=1S/C44H37N5O13/c1-22(20-23-4-14-28(50)15-5-23)39(54)45-26-10-6-24(7-11-26)41(56)48-33-21-34(51)49(43(33)58)27-12-8-25(9-13-27)40(55)46-31-18-16-29(35(52)37(31)61-2)42(57)47-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-20,33,50,52-53H,21H2,1-3H3,(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b22-20+/t33-/m0/s1 | Definition date: | 2018-08-09 | Last modified: | 2018-11-16 | Release date: | 2018-11-21 | Identifier: | 4-[[4-[[4-[(3~{S})-3-[[4-[[(~{E})-3-(4-hydroxyphenyl)-2-methyl-prop-2-enoyl]amino]phenyl]carbonylamino]-2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenyl]carbonylamino]-3-methoxy-2-oxidanyl-phenyl]carbonylamino]-3-methoxy-2-oxidanyl-benzoic acid |
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![KK4 KK4](https://data.pdbj.org/pdbjplus/data/cc/svg/KK4.svg) | KK4 | Name: | 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one | Formula: | C30 H28 N4 O3 | SMILES: | O=C1ON=C(N1)C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C | InChi: | InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+ | Definition date: | 2018-08-10 | Last modified: | 2018-11-09 | Release date: | 2018-11-14 | Identifier: | 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one |
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![RM0 RM0](https://data.pdbj.org/pdbjplus/data/cc/svg/RM0.svg) | RM0 | Name: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol | Formula: | C15 H23 N3 O3 | SMILES: | ON=Cc1nc(CCCCCN2CCOCC2)ccc1O | InChi: | InChI=1S/C15H23N3O3/c19-15-6-5-13(17-14(15)12-16-20)4-2-1-3-7-18-8-10-21-11-9-18/h5-6,12,19-20H,1-4,7-11H2/b16-12+ | Definition date: | 2017-10-30 | Last modified: | 2018-11-09 | Release date: | 2018-11-14 | Identifier: | 2-[(~{E})-hydroxyiminomethyl]-6-(5-morpholin-4-ylpentyl)pyridin-3-ol |
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![9Y0 9Y0](https://data.pdbj.org/pdbjplus/data/cc/svg/9Y0.svg) | 9Y0 | Name: | (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate | Formula: | C39 H76 N O8 P | SMILES: | NCCOP(=O)(O)OCC(COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCCCCCCCCCCCCCC)=O | InChi: | InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1 | Definition date: | 2018-08-29 | Last modified: | 2018-11-09 | Release date: | 2018-11-14 | Identifier: | (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (9Z)-octadec-9-enoate |
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![BQB BQB](https://data.pdbj.org/pdbjplus/data/cc/svg/BQB.svg) | BQB | Name: | 5-(4-nitrophenylazo)-3-iodosalicylic acid | Formula: | C13 H8 I N3 O5 | SMILES: | OC(=O)c1cc(cc(I)c1O)N=Nc2ccc(cc2)[N+]([O-])=O | InChi: | InChI=1S/C13H8IN3O5/c14-11-6-8(5-10(12(11)18)13(19)20)16-15-7-1-3-9(4-2-7)17(21)22/h1-6,18H,(H,19,20)/b16-15+ | Definition date: | 2017-10-12 | Last modified: | 2018-10-26 | Release date: | 2018-10-31 | Identifier: | 3-iodanyl-5-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid |
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![C30 C30](https://data.pdbj.org/pdbjplus/data/cc/svg/C30.svg) | C30 | Name: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose | Formula: | C38 H65 N O12 P2 | SMILES: | CC(=CCC/C(C)=C/CCC(C)=[C@H]CC/C(C)=C/CCC(=[C@H]CCC(=C/COP(O)(=O)OP(=O)(O)OC1C(C(C(C(CO)O1)O)O)NC(C)=O)C)C)C | InChi: | InChI=1S/C38H65NO12P2/c1-27(2)14-9-15-28(3)16-10-17-29(4)18-11-19-30(5)20-12-21-31(6)22-13-23-32(7)24-25-48-52(44,45)51-53(46,47)50-38-35(39-33(8)41)37(43)36(42)34(26-40)49-38/h14,16,18,20,22,24,34-38,40,42-43H,9-13,15,17,19,21,23,25-26H2,1-8H3,(H,39,41)(H,44,45)(H,46,47)/b28-16+,29-18+,30-20+,31-22-,32-24-/t34-,35-,36-,37-,38-/m1/s1 | Definition date: | 2018-10-09 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 2-(acetylamino)-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
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![JXD JXD](https://data.pdbj.org/pdbjplus/data/cc/svg/JXD.svg) | JXD | Name: | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose | Formula: | C46 H78 N2 O17 P2 | SMILES: | C1(O)C(O)C(C(OC1CO)OC2C(O)C(C(OC2CO)OP(=O)(OP(O)(OC[C@H]=C(CC[C@H]=C(C)CC[C@H]=C(CCC=C(CCC=C(/C)CC[C@H]=C(C)C)C)C)C)=O)O)NC(C)=O)NC(C)=O | InChi: | InChI=1S/C46H78N2O17P2/c1-29(2)15-10-16-30(3)17-11-18-31(4)19-12-20-32(5)21-13-22-33(6)23-14-24-34(7)25-26-60-66(56,57)65-67(58,59)64-46-40(48-36(9)52)43(55)44(38(28-50)62-46)63-45-39(47-35(8)51)42(54)41(53)37(27-49)61-45/h15,17,19,21,23,25,37-46,49-50,53-55H,10-14,16,18,20,22,24,26-28H2,1-9H3,(H,47,51)(H,48,52)(H,56,57)(H,58,59)/b30-17+,31-19+,32-21-,33-23-,34-25-/t37-,38-,39+,40-,41-,42-,43-,44-,45+,46-/m1/s1 | Definition date: | 2018-10-09 | Last modified: | 2018-10-12 | Release date: | 2018-10-17 | Identifier: | 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-mannopyranosyl]-2-deoxy-1-O-[(S)-{[(R)-{[(2Z,6Z,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-alpha-D-glucopyranose |
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![P70 P70](https://data.pdbj.org/pdbjplus/data/cc/svg/P70.svg) | P70 | Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine | Formula: | C17 H19 N2 O7 P | SMILES: | C(=O)(O)C(N=Cc1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2 | InChi: | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1 | Definition date: | 2018-06-22 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine |
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![P71 P71](https://data.pdbj.org/pdbjplus/data/cc/svg/P71.svg) | P71 | Name: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid | Formula: | C17 H19 N2 O7 P | SMILES: | C(C(=NC=C1C(=CNC(=C1O)C)COP(=O)(O)O)Cc2ccccc2)(O)=O | InChi: | InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,18,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b14-9-,19-15+ | Definition date: | 2018-06-22 | Last modified: | 2018-10-05 | Release date: | 2018-10-10 | Identifier: | (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-3-phenylpropanoic acid |
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