![8J3 8J3](https://data.pdbj.org/pdbjplus/data/cc/svg/8J3.svg) | 8J3 | 表記: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol | 組成式: | C35 H50 O3 | SMILES: | C[CH](CC#C[CH](O)C12CC3CC(CC(C3)C1)C2)[CH]4CC[CH]5C(CCC[C]45C)=CC=C6C[CH](O)C[CH](O)C6=C | InChi: | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33+,34-,35-/m1/s1 | 定義日: | 2017-07-13 | 最終更新日: | 2018-07-20 | 公開日: | 2018-07-25 | 識別子(ID): | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(1-adamantyl)-6-oxidanyl-hex-4-yn-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
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![9N9 9N9](https://data.pdbj.org/pdbjplus/data/cc/svg/9N9.svg) | 9N9 | 表記: | (E,2S)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-6-en-4-yn-3-one | 組成式: | C27 H36 O3 | SMILES: | C2(C1CCC(C(C(=O)C#C[C@H]=CC)C)C1(CCC2)C)=C/C=C3CC(/C(C(C3)O)=C)O | InChi: | InChI=1S/C27H36O3/c1-5-6-7-10-24(28)18(2)22-13-14-23-21(9-8-15-27(22,23)4)12-11-20-16-25(29)19(3)26(30)17-20/h5-6,11-12,18,22-23,25-26,29-30H,3,8-9,13-17H2,1-2,4H3/b6-5+,21-12+/t18-,22+,23-,25+,26+,27+/m0/s1 | 定義日: | 2018-06-05 | 最終更新日: | 2018-07-13 | 公開日: | 2018-07-18 | 識別子(ID): | (2S,6E)-2-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-6-en-4-yn-3-one |
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![9K0 9K0](https://data.pdbj.org/pdbjplus/data/cc/svg/9K0.svg) | 9K0 | 表記: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one | 組成式: | C26 H38 O3 | SMILES: | O=C(C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C | InChi: | InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1 | 定義日: | 2018-05-17 | 最終更新日: | 2018-07-13 | 公開日: | 2018-07-18 | 識別子(ID): | (6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one |
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![9KR 9KR](https://data.pdbj.org/pdbjplus/data/cc/svg/9KR.svg) | 9KR | 表記: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one | 組成式: | C27 H40 O3 | SMILES: | O=C(C=CC)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C | InChi: | InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1 | 定義日: | 2018-05-22 | 最終更新日: | 2018-07-13 | 公開日: | 2018-07-18 | 識別子(ID): | (2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one |
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![O84 O84](https://data.pdbj.org/pdbjplus/data/cc/svg/O84.svg) | O84 | 表記: | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid | 組成式: | C19 H22 N2 O11 P2 | SMILES: | O[P](O)(=O)CC=CC1=CN([CH]2C[CH]3O[C](OC[CH]3O2)(c4ccccc4)[P](O)(O)=O)C(=O)NC1=O | InChi: | InChI=1S/C19H22N2O11P2/c22-17-12(5-4-8-33(24,25)26)10-21(18(23)20-17)16-9-14-15(31-16)11-30-19(32-14,34(27,28)29)13-6-2-1-3-7-13/h1-7,10,14-16H,8-9,11H2,(H,20,22,23)(H2,24,25,26)(H2,27,28,29)/b5-4+/t14-,15-,16-,19-/m1/s1 | 定義日: | 2018-03-23 | 最終更新日: | 2018-07-06 | 公開日: | 2018-07-11 | 識別子(ID): | [(2~{R},4~{a}~{R},6~{R},7~{a}~{R})-6-[2,4-bis(oxidanylidene)-5-[(~{E})-3-phosphonoprop-1-enyl]pyrimidin-1-yl]-2-phenyl-4~{a},6,7,7~{a}-tetrahydro-4~{H}-furo[3,2-d][1,3]dioxin-2-yl]phosphonic acid |
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![9RO 9RO](https://data.pdbj.org/pdbjplus/data/cc/svg/9RO.svg) | 9RO | 表記: | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol | 組成式: | C32 H46 O4 | SMILES: | CO[CH](CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C(=C)[CH](O)C3)c4ccc(O)cc4 | InChi: | InChI=1S/C32H46O4/c1-21(7-5-9-31(36-4)25-12-14-26(33)15-13-25)27-16-17-28-24(8-6-18-32(27,28)3)11-10-23-19-29(34)22(2)30(35)20-23/h10-15,21,27-31,33-35H,2,5-9,16-20H2,1,3-4H3/b24-11+/t21-,27-,28+,29-,30-,31-,32-/m1/s1 | 定義日: | 2018-07-04 | 最終更新日: | 2018-07-06 | 公開日: | 2018-07-11 | 識別子(ID): | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(2~{R},6~{R})-6-(4-hydroxyphenyl)-6-methoxy-hexan-2-yl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol |
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![A4H A4H](https://data.pdbj.org/pdbjplus/data/cc/svg/A4H.svg) | A4H | 表記: | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid | 組成式: | C17 H22 O4 | SMILES: | CC1=CC(=O)CC(C)(C)[C]1(O)C=CC(=CC(O)=O)C2CC2 | InChi: | InChI=1S/C17H22O4/c1-11-8-14(18)10-16(2,3)17(11,21)7-6-13(9-15(19)20)12-4-5-12/h6-9,12,21H,4-5,10H2,1-3H3,(H,19,20)/b7-6+,13-9+/t17-/m1/s1 | 定義日: | 2017-08-15 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (2~{Z},4~{E})-3-cyclopropyl-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]penta-2,4-dienoic acid |
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![A4K A4K](https://data.pdbj.org/pdbjplus/data/cc/svg/A4K.svg) | A4K | 表記: | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid | 組成式: | C15 H15 F3 O4 | SMILES: | CC1=CC(=O)CC(C)(C)[C]1(O)C#CC(=CC(O)=O)C(F)(F)F | InChi: | InChI=1S/C15H15F3O4/c1-9-6-11(19)8-13(2,3)14(9,22)5-4-10(7-12(20)21)15(16,17)18/h6-7,22H,8H2,1-3H3,(H,20,21)/b10-7+/t14-/m1/s1 | 定義日: | 2017-08-15 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (~{E})-3-(trifluoromethyl)-5-[(1~{S})-2,6,6-trimethyl-1-oxidanyl-4-oxidanylidene-cyclohex-2-en-1-yl]pent-2-en-4-ynoic acid |
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![CUG CUG](https://data.pdbj.org/pdbjplus/data/cc/svg/CUG.svg) | CUG | 表記: | (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | 組成式: | C14 H17 N5 O7 S2 | SMILES: | N(C(C(=O)O)C1NC(C(O)=O)=C(CO)CS1)C(C(=NOC)c2csc(N)n2)=O | InChi: | InChI=1S/C14H17N5O7S2/c1-26-19-8(6-4-28-14(15)16-6)10(21)17-9(13(24)25)11-18-7(12(22)23)5(2-20)3-27-11/h4,9,11,18,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25)/b19-8+/t9-,11-/m1/s1 | 定義日: | 2017-10-03 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (2R)-2-[(S)-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}(carboxy)methyl]-5-(hydroxymethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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![8FF 8FF](https://data.pdbj.org/pdbjplus/data/cc/svg/8FF.svg) | 8FF | 表記: | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one | 組成式: | C33 H49 N O3 | SMILES: | CCCC[CH](CCC(=O)c1[nH]ccc1)[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C(=C)[CH](O)C4 | InChi: | InChI=1S/C33H49NO3/c1-5-6-9-25(14-17-30(35)29-11-8-19-34-29)22(2)27-15-16-28-26(10-7-18-33(27,28)4)13-12-24-20-31(36)23(3)32(37)21-24/h8,11-13,19,22,25,27-28,31-32,34,36-37H,3,5-7,9-10,14-18,20-21H2,1-2,4H3/b26-13+/t22-,25+,27-,28+,31-,32-,33-/m1/s1 | 定義日: | 2017-06-27 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (4~{S})-4-[(1~{R})-1-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[2-[(3~{R},5~{R})-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]ethyl]-1-(1~{H}-pyrrol-2-yl)octan-1-one |
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![F3W F3W](https://data.pdbj.org/pdbjplus/data/cc/svg/F3W.svg) | F3W | 表記: | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile | 組成式: | C23 H21 N5 | SMILES: | N#CC=Cc1cccc(c1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5 | InChi: | InChI=1S/C23H21N5/c24-12-5-7-16-6-4-8-17(14-16)23-27-20-15-26-22-19(11-13-25-22)21(20)28(23)18-9-2-1-3-10-18/h4-8,11,13-15,18H,1-3,9-10H2,(H,25,26)/b7-5+ | 定義日: | 2018-05-24 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (~{E})-3-[3-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)phenyl]prop-2-enenitrile |
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![F4B F4B](https://data.pdbj.org/pdbjplus/data/cc/svg/F4B.svg) | F4B | 表記: | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile | 組成式: | C21 H19 N5 O | SMILES: | N#CC=Cc1oc(cc1)c2nc3cnc4[nH]ccc4c3n2C5CCCCC5 | InChi: | InChI=1S/C21H19N5O/c22-11-4-7-15-8-9-18(27-15)21-25-17-13-24-20-16(10-12-23-20)19(17)26(21)14-5-2-1-3-6-14/h4,7-10,12-14H,1-3,5-6H2,(H,23,24)/b7-4+ | 定義日: | 2018-05-24 | 最終更新日: | 2018-06-22 | 公開日: | 2018-06-27 | 識別子(ID): | (~{E})-3-[5-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),4,7,11-pentaen-4-yl)furan-2-yl]prop-2-enenitrile |
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![BGZ BGZ](https://data.pdbj.org/pdbjplus/data/cc/svg/BGZ.svg) | BGZ | 表記: | [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate | 組成式: | C30 H48 O8 | SMILES: | CC[CH](O)[CH](C)[CH]1O[CH]1C[CH](C)C=CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH](OC(C)=O)C=C[CH]2C | InChi: | InChI=1S/C30H48O8/c1-8-24(33)21(5)29-25(37-29)16-18(2)10-9-11-19(3)28-20(4)12-13-26(36-22(6)31)30(7,35)15-14-23(32)17-27(34)38-28/h9-13,18,20-21,23-26,28-29,32-33,35H,8,14-17H2,1-7H3/b10-9+,13-12+,19-11+/t18-,20+,21-,23-,24+,25-,26+,28-,29-,30-/m1/s1 | 定義日: | 2017-10-04 | 最終更新日: | 2018-06-15 | 公開日: | 2018-06-20 | 識別子(ID): | [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate |
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![F4N F4N](https://data.pdbj.org/pdbjplus/data/cc/svg/F4N.svg) | F4N | 表記: | ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide | 組成式: | C16 H14 Br N5 O4 S | SMILES: | CN(N=Cc1cnc2ccc(Br)cn12)[S](=O)(=O)c3cc(ccc3C)[N+]([O-])=O | InChi: | InChI=1S/C16H14BrN5O4S/c1-11-3-5-13(22(23)24)7-15(11)27(25,26)20(2)19-9-14-8-18-16-6-4-12(17)10-21(14)16/h3-10H,1-2H3/b19-9+ | 定義日: | 2018-05-29 | 最終更新日: | 2018-06-15 | 公開日: | 2018-06-20 | 識別子(ID): | ~{N}-[(~{E})-(6-bromanylimidazo[1,2-a]pyridin-3-yl)methylideneamino]-~{N},2-dimethyl-5-nitro-benzenesulfonamide |
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![9ZK 9ZK](https://data.pdbj.org/pdbjplus/data/cc/svg/9ZK.svg) | 9ZK | 表記: | (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone | 組成式: | C38 H51 N5 O6 | SMILES: | C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4 | InChi: | InChI=1S/C38H51N5O6/c1-24-10-9-11-26(3)49-35(45)22-33(27-15-17-29(44)18-16-27)42-37(47)34(21-28-23-40-31-13-6-5-12-30(28)31)43(4)38(48)32(14-7-8-19-39)41-36(46)25(2)20-24/h5-6,10,12-13,15-18,23,25-26,32-34,40,44H,7-9,11,14,19-22,39H2,1-4H3,(H,41,46)(H,42,47)/b24-10+/t25-,26-,32-,33+,34+/m0/s1 | 定義日: | 2017-08-07 | 最終更新日: | 2018-06-08 | 公開日: | 2018-06-13 | 識別子(ID): | (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone |
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![9TD 9TD](https://data.pdbj.org/pdbjplus/data/cc/svg/9TD.svg) | 9TD | 表記: | 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide | 組成式: | C19 H20 N3 O8 P | SMILES: | C(c1cnc(c(c1C=[NH+][C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O | InChi: | InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1 | 定義日: | 2017-06-07 | 最終更新日: | 2018-06-01 | 公開日: | 2018-06-06 | 識別子(ID): | 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide |
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![MCL MCL](https://data.pdbj.org/pdbjplus/data/cc/svg/MCL.svg) | MCL | 表記: | NZ-(1-CARBOXYETHYL)-LYSINE | 組成式: | C9 H16 N2 O4 | SMILES: | NC(CCCCN=C(/C)C(O)=O)C(=O)O | InChi: | InChI=1S/C9H16N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h7H,2-5,10H2,1H3,(H,12,13)(H,14,15)/b11-6+/t7-/m0/s1 | 定義日: | 2003-09-23 | 最終更新日: | 2018-05-29 | 識別子(ID): | (E)-N~6~-(1-carboxyethylidene)-L-lysine |
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![DKN DKN](https://data.pdbj.org/pdbjplus/data/cc/svg/DKN.svg) | DKN | 表記: | Disorazole Z | 組成式: | C40 H46 N2 O12 | SMILES: | COC(=O)[C](C)([CH](O)C=CC)[CH]1CC=CC=CC=Cc2occ(n2)C(=O)O[CH](CC=CC=CC=Cc3occ(n3)C(=O)O1)[C](C)([CH](O)C=CC)C(=O)OC | InChi: | InChI=1S/C40H46N2O12/c1-7-19-29(43)39(3,37(47)49-5)31-21-15-11-9-13-17-24-34-42-28(26-52-34)36(46)54-32(40(4,38(48)50-6)30(44)20-8-2)22-16-12-10-14-18-23-33-41-27(25-51-33)35(45)53-31/h7-20,23-26,29-32,43-44H,21-22H2,1-6H3/b13-9+,14-10+,15-11-,16-12-,19-7+,20-8+,23-18+,24-17+/t29-,30-,31-,32-,39-,40-/m0/s1 | 定義日: | 2018-01-23 | 最終更新日: | 2018-05-25 | 公開日: | 2018-05-30 | 識別子(ID): | methyl (~{E},2~{S},3~{S})-2-[(4~{S},6~{Z},8~{E},10~{E},18~{S},20~{Z},22~{E},24~{E})-18-[(~{E},2~{S},3~{S})-1-methoxy-2-methyl-3-oxidanyl-1-oxidanylidene-hex-4-en-2-yl]-2,16-bis(oxidanylidene)-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.1^{12,15}]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-2-methyl-3-oxidanyl-hex-4-enoate |
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![89L 89L](https://data.pdbj.org/pdbjplus/data/cc/svg/89L.svg) | 89L | 表記: | (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid | 組成式: | C26 H27 N O5 | SMILES: | CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3 | InChi: | InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+ | 定義日: | 2017-05-22 | 最終更新日: | 2018-05-18 | 公開日: | 2018-05-23 | 識別子(ID): | (~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid |
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![LX3 LX3](https://data.pdbj.org/pdbjplus/data/cc/svg/LX3.svg) | LX3 | 表記: | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol | 組成式: | C28 H42 O3 | SMILES: | CCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2 | InChi: | InChI=1S/C28H42O3/c1-5-6-13-23(15-16-24-19-26(29)20-27(30)21(24)2)25-14-10-12-22(18-25)11-8-7-9-17-28(3,4)31/h10,12,14-16,18,26-27,29-31H,2,5-9,11,13,17,19-20H2,1,3-4H3/b23-15+,24-16-/t26-,27+/m1/s1 | 定義日: | 2018-02-06 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]hept-2-enylidene]cyclohexane-1,3-diol |
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![9JA 9JA](https://data.pdbj.org/pdbjplus/data/cc/svg/9JA.svg) | 9JA | 表記: | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine | 組成式: | C17 H18 B F3 N3 O6 S | SMILES: | CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O | InChi: | InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+ | 定義日: | 2017-05-15 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | (~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine |
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![9JM 9JM](https://data.pdbj.org/pdbjplus/data/cc/svg/9JM.svg) | 9JM | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | 組成式: | C36 H38 B N9 O18 P2 | SMILES: | NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O[B]6(O)OCc7cc(Oc8ccc(cc8C=NO)C#N)ccc67 | InChi: | InChI=1S/C36H37BN9O18P2/c38-10-18-3-6-24(20(8-18)11-44-52)60-22-4-5-23-21(9-22)13-57-37(23,51)63-31-29(48)26(62-36(31)45-7-1-2-19(12-45)33(40)50)15-59-66(55,56)64-65(53,54)58-14-25-28(47)30(49)35(61-25)46-17-43-27-32(39)41-16-42-34(27)46/h1-9,11-12,16-17,25-26,28-31,35-36,47-49,51H,13-15H2,(H6-,39,40,41,42,50,52,53,54,55,56)/p+1/b44-11+/t25-,26-,28-,29-,30-,31-,35-,36-/m1/s1 | 定義日: | 2017-05-15 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate |
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![CV8 CV8](https://data.pdbj.org/pdbjplus/data/cc/svg/CV8.svg) | CV8 | 表記: | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone | 組成式: | C21 H30 N2 O5 | SMILES: | COc1ccc(C=NOCC(=O)N2C[CH](C)O[CH](C)C2)cc1OC3CCCC3 | InChi: | InChI=1S/C21H30N2O5/c1-15-12-23(13-16(2)27-15)21(24)14-26-22-11-17-8-9-19(25-3)20(10-17)28-18-6-4-5-7-18/h8-11,15-16,18H,4-7,12-14H2,1-3H3/b22-11+/t15-,16+ | 定義日: | 2017-12-06 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | 2-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-1-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]ethanone |
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![CZQ CZQ](https://data.pdbj.org/pdbjplus/data/cc/svg/CZQ.svg) | CZQ | 表記: | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone | 組成式: | C21 H28 F2 N2 O5 | SMILES: | C[CH]1CN(C[CH](C)O1)C(=O)CON=Cc2ccc(OC(F)F)c(OC3CCCC3)c2 | InChi: | InChI=1S/C21H28F2N2O5/c1-14-11-25(12-15(2)28-14)20(26)13-27-24-10-16-7-8-18(30-21(22)23)19(9-16)29-17-5-3-4-6-17/h7-10,14-15,17,21H,3-6,11-13H2,1-2H3/b24-10+/t14-,15-/m1/s1 | 定義日: | 2017-12-13 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone |
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![CZT CZT](https://data.pdbj.org/pdbjplus/data/cc/svg/CZT.svg) | CZT | 表記: | (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol | 組成式: | C22 H34 N2 O5 | SMILES: | COc1ccc(C=NOC[CH](O)CN2C[CH](C)O[CH](C)C2)cc1OC3CCCC3 | InChi: | InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+/t16-,17+,19-/m1/s1 | 定義日: | 2017-12-13 | 最終更新日: | 2018-05-11 | 公開日: | 2018-05-16 | 識別子(ID): | (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol |
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