![I3B I3B](https://data.pdbj.org/pdbjplus/data/cc/svg/I3B.svg) | I3B | 表記: | 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid | 組成式: | C13 H21 N2 O7 P | SMILES: | Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O | InChi: | InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21) | 定義日: | 2022-01-07 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
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![I54 I54](https://data.pdbj.org/pdbjplus/data/cc/svg/I54.svg) | I54 | 表記: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid | 組成式: | C21 H30 Cl N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C21H30ClN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20?/m0/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![L0X L0X](https://data.pdbj.org/pdbjplus/data/cc/svg/L0X.svg) | L0X | 表記: | N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide | 組成式: | C22 H37 N5 O | SMILES: | CCC(=O)N(CCCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1 | InChi: | InChI=1S/C22H37N5O/c1-2-21(28)27(15-8-4-7-14-25-22(23)24)20-12-17-26(18-13-20)16-11-19-9-5-3-6-10-19/h3,5-6,9-10,20H,2,4,7-8,11-18H2,1H3,(H4,23,24,25) | 定義日: | 2022-02-25 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | N-(5-carbamimidamidopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide |
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![MBU MBU](https://data.pdbj.org/pdbjplus/data/cc/svg/MBU.svg) | MBU | 表記: | (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one | 組成式: | C30 H31 F3 N6 O | SMILES: | FC(F)(F)c1nn(CC)cc1c1cc(Cn2ccnc2C)cc2C(=O)N(CCc21)C(c1cc(C)ccn1)C1CC1 | InChi: | InChI=1S/C30H31F3N6O/c1-4-38-17-25(28(36-38)30(31,32)33)23-14-20(16-37-12-10-34-19(37)3)15-24-22(23)8-11-39(29(24)40)27(21-5-6-21)26-13-18(2)7-9-35-26/h7,9-10,12-15,17,21,27H,4-6,8,11,16H2,1-3H3/t27-/m0/s1 | 定義日: | 2022-03-15 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (5P)-2-[(S)-cyclopropyl(4-methylpyridin-2-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-7-[(2-methyl-1H-imidazol-1-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one |
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![I0I I0I](https://data.pdbj.org/pdbjplus/data/cc/svg/I0I.svg) | I0I | 表記: | 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide | 組成式: | C30 H34 N4 O2 | SMILES: | CC(NC(=O)c1cc(ccc1)C(c1ccccc1)N1C(=N)NC(C)(CC1=O)C(C)C)c1ccccc1 | InChi: | InChI=1S/C30H34N4O2/c1-20(2)30(4)19-26(35)34(29(31)33-30)27(23-14-9-6-10-15-23)24-16-11-17-25(18-24)28(36)32-21(3)22-12-7-5-8-13-22/h5-18,20-21,27H,19H2,1-4H3,(H2,31,33)(H,32,36)/t21-,27+,30-/m0/s1 | 定義日: | 2022-01-04 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 3-[(R)-[(2E,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)-1,3-diazinan-1-yl](phenyl)methyl]-N-[(1S)-1-phenylethyl]benzamide |
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![I0L I0L](https://data.pdbj.org/pdbjplus/data/cc/svg/I0L.svg) | I0L | 表記: | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide | 組成式: | C29 H36 N4 O4 | SMILES: | N=C1NC(CC)(CC)CC(=O)N1C1CCOc2ccc(cc21)C(=O)NC1CC(C)(C)Oc2ccccc21 | InChi: | InChI=1S/C29H36N4O4/c1-5-29(6-2)17-25(34)33(27(30)32-29)22-13-14-36-23-12-11-18(15-20(22)23)26(35)31-21-16-28(3,4)37-24-10-8-7-9-19(21)24/h7-12,15,21-22H,5-6,13-14,16-17H2,1-4H3,(H2,30,32)(H,31,35)/t21-,22+/m0/s1 | 定義日: | 2022-01-04 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (4R)-4-[(2E)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(4S)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-6-carboxamide |
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![N63 N63](https://data.pdbj.org/pdbjplus/data/cc/svg/N63.svg) | N63 | 表記: | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid | 組成式: | C22 H30 F3 N3 O8 S | SMILES: | FC(F)(F)c1cccc(c1)COC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C22H30F3N3O8S/c1-12(2)8-16(28-21(32)36-11-13-4-3-5-15(9-13)22(23,24)25)19(30)27-17(20(31)37(33,34)35)10-14-6-7-26-18(14)29/h3-5,9,12,14,16-17,20,31H,6-8,10-11H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t14-,16-,17-,20?/m0/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[3-(trifluoromethyl)phenyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid |
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![N6O N6O](https://data.pdbj.org/pdbjplus/data/cc/svg/N6O.svg) | N6O | 表記: | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide | 組成式: | C19 H16 Cl F N4 O2 | SMILES: | Clc1cccc(c1)C(CC(N)=O)NC(=O)c1c[NH]nc1c1ccccc1F | InChi: | InChI=1S/C19H16ClFN4O2/c20-12-5-3-4-11(8-12)16(9-17(22)26)24-19(27)14-10-23-25-18(14)13-6-1-2-7-15(13)21/h1-8,10,16H,9H2,(H2,22,26)(H,23,25)(H,24,27)/t16-/m0/s1 | 定義日: | 2022-03-24 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (3P)-N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-3-(2-fluorophenyl)-1H-pyrazole-4-carboxamide |
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![4N0 4N0](https://data.pdbj.org/pdbjplus/data/cc/svg/4N0.svg) | 4N0 | 表記: | (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide | 組成式: | C16 H13 I N2 O2 | SMILES: | Ic1ccc(NC(=O)[CH]2CC(=O)Nc3ccccc23)cc1 | InChi: | InChI=1S/C16H13IN2O2/c17-10-5-7-11(8-6-10)18-16(21)13-9-15(20)19-14-4-2-1-3-12(13)14/h1-8,13H,9H2,(H,18,21)(H,19,20)/t13-/m1/s1 | 定義日: | 2021-07-06 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide |
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![EI5 EI5](https://data.pdbj.org/pdbjplus/data/cc/svg/EI5.svg) | EI5 | 表記: | 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid | 組成式: | C23 H23 Cl N2 O3 | SMILES: | O[CH](CNCCNc1cccc(c1)c2cccc(c2)C(O)=O)c3cccc(Cl)c3 | InChi: | InChI=1S/C23H23ClN2O3/c24-20-8-2-6-18(13-20)22(27)15-25-10-11-26-21-9-3-5-17(14-21)16-4-1-7-19(12-16)23(28)29/h1-9,12-14,22,25-27H,10-11,15H2,(H,28,29)/t22-/m1/s1 | 定義日: | 2022-04-19 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid |
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![05Q 05Q](https://data.pdbj.org/pdbjplus/data/cc/svg/05Q.svg) | 05Q | 表記: | 6-benzyloxo-2-chloropurine | 組成式: | C12 H9 Cl N4 O | SMILES: | Clc1nc(OCc2ccccc2)c3[nH]cnc3n1 | InChi: | InChI=1S/C12H9ClN4O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17) | 別名: | 2-chloranyl-6-phenylmethoxy-7H-purine | 定義日: | 2021-05-28 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 2-chloranyl-6-phenylmethoxy-7~{H}-purine |
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![05Z 05Z](https://data.pdbj.org/pdbjplus/data/cc/svg/05Z.svg) | 05Z | 表記: | 6-benzylthio-2-chloropurine | 組成式: | C12 H9 Cl N4 S | SMILES: | Clc1nc(SCc2ccccc2)c3[nH]cnc3n1 | InChi: | InChI=1S/C12H9ClN4S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15,16,17) | 別名: | 2-chloranyl-6-phenylmethylsulfanyl-7H-purine | 定義日: | 2021-05-28 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 2-chloranyl-6-(phenylmethylsulfanyl)-7~{H}-purine |
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![7QO 7QO](https://data.pdbj.org/pdbjplus/data/cc/svg/7QO.svg) | 7QO | 表記: | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid | 組成式: | C10 H13 N3 O7 | SMILES: | NC1=NC(=O)N(C=C1)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)C(O)=O | InChi: | InChI=1S/C10H13N3O7/c11-3-1-2-13(10(19)12-3)8-6(16)4(14)5(15)7(20-8)9(17)18/h1-2,4-8,14-16H,(H,17,18)(H2,11,12,19)/t4-,5-,6+,7-,8+/m0/s1 | 定義日: | 2021-10-14 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid |
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![7SN 7SN](https://data.pdbj.org/pdbjplus/data/cc/svg/7SN.svg) | 7SN | 表記: | [(2R,3S,4R,5R)-5-(2-azanyl-5-carbamimidoyl-4-oxidanylidene-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate | 組成式: | C12 H17 N6 O8 P | SMILES: | NC(=N)c1cn([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13 | InChi: | InChI=1S/C12H17N6O8P/c13-8(14)3-1-18(9-5(3)10(21)17-12(15)16-9)11-7(20)6(19)4(26-11)2-25-27(22,23)24/h1,4,6-7,11,19-20H,2H2,(H3,13,14)(H2,22,23,24)(H3,15,16,17,21)/t4-,6-,7-,11-/m1/s1 | 別名: | archaeosine-5'-monophosphate | 定義日: | 2021-10-20 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | [(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-5-carbamimidoyl-4-oxidanylidene-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate |
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![7TB 7TB](https://data.pdbj.org/pdbjplus/data/cc/svg/7TB.svg) | 7TB | 表記: | 2-[diethyl(methyl)-$l^{4}-azanyl]ethyl 4-[(2-octoxyphenyl)carbonylamino]benzoate | 組成式: | C29 H43 N2 O4 | SMILES: | CCCCCCCCOc1ccccc1C(=O)Nc2ccc(cc2)C(=O)OCC[N+](C)(CC)CC | InChi: | InChI=1S/C29H42N2O4/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3/h12-13,15-20H,5-11,14,21-23H2,1-4H3/p+1 | 定義日: | 2022-03-01 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | diethyl-methyl-[2-[4-[(2-octoxyphenyl)carbonylamino]phenyl]carbonyloxyethyl]azanium |
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![BX0 BX0](https://data.pdbj.org/pdbjplus/data/cc/svg/BX0.svg) | BX0 | 表記: | (3aR,5S,8R,8aR,9aR)-5,8a-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one | 組成式: | C15 H20 O3 | SMILES: | C[CH]1CC[CH](O)[C]2(C)C[CH]3OC(=O)C(=C)[CH]3C=C12 | InChi: | InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8,10,12-13,16H,2,4-5,7H2,1,3H3/t8-,10+,12+,13+,15+/m0/s1 | 別名: | 1beta-Hydroxyalantolactone | 定義日: | 2022-03-31 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (3~{a}~{R},5~{S},8~{R},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylidene-8-oxidanyl-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f][1]benzofuran-2-one |
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![8EI 8EI](https://data.pdbj.org/pdbjplus/data/cc/svg/8EI.svg) | 8EI | 表記: | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate | 組成式: | C20 H20 Cl F N6 O3 | SMILES: | Cn1cnc(COC(=O)NC2CCc3c2cn(C)c3C(=O)Nc2ccc(F)c(Cl)c2)n1 | InChi: | InChI=1S/C20H20ClFN6O3/c1-27-8-13-12(18(27)19(29)24-11-3-5-15(22)14(21)7-11)4-6-16(13)25-20(30)31-9-17-23-10-28(2)26-17/h3,5,7-8,10,16H,4,6,9H2,1-2H3,(H,24,29)(H,25,30)/t16-/m0/s1 | 定義日: | 2021-09-16 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (1-methyl-1H-1,2,4-triazol-3-yl)methyl {(4S)-1-[(3-chloro-4-fluorophenyl)carbamoyl]-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrrol-4-yl}carbamate |
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![NYU NYU](https://data.pdbj.org/pdbjplus/data/cc/svg/NYU.svg) | NYU | 表記: | 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol | 組成式: | C28 H37 N O3 | SMILES: | CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12 | InChi: | InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1 | 定義日: | 2022-04-14 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol |
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![Q56 Q56](https://data.pdbj.org/pdbjplus/data/cc/svg/Q56.svg) | Q56 | 表記: | N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | 組成式: | C25 H33 N3 O8 S | SMILES: | CC(C)CC(NC(=O)OCc1cc2ccccc2cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C25H33N3O8S/c1-15(2)11-20(28-25(32)36-14-16-7-8-17-5-3-4-6-18(17)12-16)23(30)27-21(24(31)37(33,34)35)13-19-9-10-26-22(19)29/h3-8,12,15,19-21,24,31H,9-11,13-14H2,1-2H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t19-,20-,21-,24-/m0/s1 | 定義日: | 2022-01-19 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | (1S,2S)-1-hydroxy-2-[(N-{[(naphthalen-2-yl)methoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
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![RQY RQY](https://data.pdbj.org/pdbjplus/data/cc/svg/RQY.svg) | RQY | 表記: | 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole | 組成式: | C23 H29 N3 | SMILES: | C1(CCNCC1)c4ccc3nc(c2cc(nc(C)c2)C)c(c3c4)C(C)C | InChi: | InChI=1S/C23H29N3/c1-14(2)22-20-13-18(17-7-9-24-10-8-17)5-6-21(20)26-23(22)19-11-15(3)25-16(4)12-19/h5-6,11-14,17,24,26H,7-10H2,1-4H3 | 定義日: | 2020-02-24 | 最終更新日: | 2022-04-29 | 公開日: | 2022-05-04 | 識別子(ID): | 2-(2,6-dimethylpyridin-4-yl)-5-(piperidin-4-yl)-3-(propan-2-yl)-1H-indole |
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![XUY XUY](https://data.pdbj.org/pdbjplus/data/cc/svg/XUY.svg) | XUY | 表記: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate | 組成式: | C28 H35 N3 O7 S2 | SMILES: | C(C(C(Cc1ccccc1)NC(OC2C3C(OC2)OCC3)=O)O)N(CC(C)C)S(c4ccc5c(c4)scn5)(=O)=O | InChi: | InChI=1S/C28H35N3O7S2/c1-18(2)14-31(40(34,35)20-8-9-22-26(13-20)39-17-29-22)15-24(32)23(12-19-6-4-3-5-7-19)30-28(33)38-25-16-37-27-21(25)10-11-36-27/h3-9,13,17-18,21,23-25,27,32H,10-12,14-16H2,1-2H3,(H,30,33)/t21-,23-,24+,25-,27+/m0/s1 | 定義日: | 2021-01-14 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(1,3-benzothiazol-6-yl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate |
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![BJR BJR](https://data.pdbj.org/pdbjplus/data/cc/svg/BJR.svg) | BJR | 表記: | (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium | 組成式: | C42 H85 N O8 P | SMILES: | O(C(COP(=O)(O)OCC[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC)C(CCCCCCCCCCCCCCCCC)=O | 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-/m1/s1 | 定義日: | 2019-02-07 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (4S,7R)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphahexacosan-1-aminium |
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![J6R J6R](https://data.pdbj.org/pdbjplus/data/cc/svg/J6R.svg) | J6R | 表記: | (2S,4R)-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[5-methylhexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid | 組成式: | C42 H66 F N5 O6 S | SMILES: | CC[CH](C)[CH](NC(=O)[CH]1CCCCN1C)C(=O)N(CCCCC(C)C)[CH](C[CH](O)c2scc(n2)C(=O)N[CH](C[CH](C)C(O)=O)Cc3ccc(F)cc3)C(C)C | InChi: | InChI=1S/C42H66FN5O6S/c1-9-28(6)37(46-39(51)34-15-11-12-20-47(34)8)41(52)48(21-13-10-14-26(2)3)35(27(4)5)24-36(49)40-45-33(25-55-40)38(50)44-32(22-29(7)42(53)54)23-30-16-18-31(43)19-17-30/h16-19,25-29,32,34-37,49H,9-15,20-24H2,1-8H3,(H,44,50)(H,46,51)(H,53,54)/t28-,29-,32+,34+,35+,36+,37-/m0/s1 | 定義日: | 2021-04-16 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (2~{S},4~{R})-5-(4-fluorophenyl)-2-methyl-4-[[2-[(1~{R},3~{R})-4-methyl-3-[5-methylhexyl-[(2~{S},3~{S})-3-methyl-2-[[(2~{R})-1-methylpiperidin-2-yl]carbonylamino]pentanoyl]amino]-1-oxidanyl-pentyl]-1,3-thiazol-4-yl]carbonylamino]pentanoic acid |
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![JB0 JB0](https://data.pdbj.org/pdbjplus/data/cc/svg/JB0.svg) | JB0 | 表記: | (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione | 組成式: | C55 H74 O22 | SMILES: | C[CH]1O[CH](CC[CH]1O)O[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78 | InChi: | InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37-,38+,39-,40-,41-,42-,43-,44-,50-,51+,54+,55+/m0/s1 | 定義日: | 2021-05-11 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione |
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![44H 44H](https://data.pdbj.org/pdbjplus/data/cc/svg/44H.svg) | 44H | 表記: | D-Mannitol-1-phosphate | 組成式: | C6 H15 O9 P | SMILES: | O=P(OCC(O)C(O)C(O)C(O)CO)(O)O | InChi: | InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4-,5-,6-/m1/s1 | 別名: | 1-O-phosphono-D-mannitol | 定義日: | 2015-02-11 | 最終更新日: | 2022-04-22 | 公開日: | 2022-04-27 | 識別子(ID): | 1-O-phosphono-D-mannitol |
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