![OTI OTI](https://data.pdbj.org/pdbjplus/data/cc/svg/OTI.svg) | OTI | 表記: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid | 組成式: | C29 H35 F N6 O5 S | SMILES: | CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5 | InChi: | InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1 | 別名: | Linvencorvir | 定義日: | 2023-02-10 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid |
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![JQ9 JQ9](https://data.pdbj.org/pdbjplus/data/cc/svg/JQ9.svg) | JQ9 | 表記: | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione | 組成式: | C20 H24 N4 O4 | SMILES: | CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O | InChi: | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ | 別名: | istradefylline | 定義日: | 2022-08-25 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione |
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![T6B T6B](https://data.pdbj.org/pdbjplus/data/cc/svg/T6B.svg) | T6B | 表記: | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone | 組成式: | C17 H17 N3 O3 | SMILES: | Cn1ccc2c(ccnc12)c3oc(cc3)C(=O)N4CCOCC4 | InChi: | InChI=1S/C17H17N3O3/c1-19-7-5-13-12(4-6-18-16(13)19)14-2-3-15(23-14)17(21)20-8-10-22-11-9-20/h2-7H,8-11H2,1H3 | 別名: | 1-methyl-4-[5-(morpholin-4-ylcarbonyl)-2-furyl]-1H-pyrrolo[2,3-b]pyridine | 定義日: | 2022-12-21 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | [5-(1-methylpyrrolo[2,3-b]pyridin-4-yl)furan-2-yl]-morpholin-4-yl-methanone |
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![TO0 TO0](https://data.pdbj.org/pdbjplus/data/cc/svg/TO0.svg) | TO0 | 表記: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form | 組成式: | C61 H79 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CC=CC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H79N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,13-14,19-21,23-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-12,15-18,22,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/b23-13+/t41-,45-,46+,50+,51-,56-/m0/s1 | 定義日: | 2022-07-27 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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![TOO TOO](https://data.pdbj.org/pdbjplus/data/cc/svg/TOO.svg) | TOO | 表記: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | 組成式: | C61 H81 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | 定義日: | 2022-07-27 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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![RLD RLD](https://data.pdbj.org/pdbjplus/data/cc/svg/RLD.svg) | RLD | 表記: | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one | 組成式: | C24 H22 N4 O2 | SMILES: | C5CCN(C(c4ccc3c(nc(c2ccc1C(=O)N(C=Cc1c2)C)cn3)c4)=O)CC5 | InChi: | InChI=1S/C24H22N4O2/c1-27-12-9-16-13-17(5-7-19(16)24(27)30)22-15-25-20-8-6-18(14-21(20)26-22)23(29)28-10-3-2-4-11-28/h5-9,12-15H,2-4,10-11H2,1H3 | 定義日: | 2020-02-14 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | 2-methyl-6-[7-(piperidine-1-carbonyl)quinoxalin-2-yl]isoquinolin-1(2H)-one |
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![JO9 JO9](https://data.pdbj.org/pdbjplus/data/cc/svg/JO9.svg) | JO9 | 表記: | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | 組成式: | C15 H25 N3 O4 S | SMILES: | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC=O)C(=O)N2CCCCCC2 | InChi: | InChI=1S/C15H25N3O4S/c1-15(2)11(14(21)22)17-12(23-15)10(16-9-19)13(20)18-7-5-3-4-6-8-18/h9-12,17H,3-8H2,1-2H3,(H,16,19)(H,21,22)/t10-,11-,12+/m0/s1 | 別名: | mecillinam degradation product | 定義日: | 2022-05-06 | 最終更新日: | 2023-03-03 | 公開日: | 2023-03-08 | 識別子(ID): | (2~{R},4~{S})-2-[(1~{R})-2-(azepan-1-yl)-1-formamido-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
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![WGK WGK](https://data.pdbj.org/pdbjplus/data/cc/svg/WGK.svg) | WGK | 表記: | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate | 組成式: | C20 H26 N2 O4 | SMILES: | O=C(OCC)C1CCN(CC1)c1nc2cc(OC)cc(OC)c2c(C)c1 | InChi: | InChI=1S/C20H26N2O4/c1-5-26-20(23)14-6-8-22(9-7-14)18-10-13(2)19-16(21-18)11-15(24-3)12-17(19)25-4/h10-12,14H,5-9H2,1-4H3 | 定義日: | 2022-09-08 | 最終更新日: | 2023-02-24 | 公開日: | 2023-03-01 | 識別子(ID): | ethyl 1-(5,7-dimethoxy-4-methylquinolin-2-yl)piperidine-4-carboxylate |
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![Y8H Y8H](https://data.pdbj.org/pdbjplus/data/cc/svg/Y8H.svg) | Y8H | 表記: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one | 組成式: | C21 H24 Cl2 N6 O | SMILES: | O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21 | InChi: | InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1 | 定義日: | 2023-01-11 | 最終更新日: | 2023-02-24 | 公開日: | 2023-03-01 | 識別子(ID): | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one |
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![QEW QEW](https://data.pdbj.org/pdbjplus/data/cc/svg/QEW.svg) | QEW | 表記: | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea | 組成式: | C20 H16 N4 O3 S | SMILES: | COc1cc2ccncc2cc1c3ccc4nc(NC(=O)NCC=O)sc4c3 | InChi: | InChI=1S/C20H16N4O3S/c1-27-17-9-12-4-5-21-11-14(12)8-15(17)13-2-3-16-18(10-13)28-20(23-16)24-19(26)22-6-7-25/h2-5,7-11H,6H2,1H3,(H2,22,23,24,26) | 定義日: | 2022-10-26 | 最終更新日: | 2023-02-24 | 公開日: | 2023-03-01 | 識別子(ID): | 1-[6-(6-methoxyisoquinolin-7-yl)-1,3-benzothiazol-2-yl]-3-(2-oxidanylideneethyl)urea |
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![IYM IYM](https://data.pdbj.org/pdbjplus/data/cc/svg/IYM.svg) | IYM | 表記: | [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone | 組成式: | C28 H35 N3 O5 | SMILES: | CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5 | InChi: | InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1 | 定義日: | 2022-08-03 | 最終更新日: | 2023-02-24 | 公開日: | 2023-03-01 | 識別子(ID): | [(1~{S})-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1~{H}-indol-3-yl)ethyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]-morpholin-4-yl-methanone |
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![UPH UPH](https://data.pdbj.org/pdbjplus/data/cc/svg/UPH.svg) | UPH | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol | 組成式: | C24 H38 N4 O7 | SMILES: | OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2 | InChi: | InChI=1S/C24H38N4O7/c29-13-21-23(31)24(32)22(30)12-26(21)10-4-2-1-3-9-25-19-8-7-16(11-20(19)28(33)34)27-17-5-6-18(27)15-35-14-17/h7-8,11,17-18,21-25,29-32H,1-6,9-10,12-15H2/t17-,18+,21-,22+,23-,24-/m1/s1 | 定義日: | 2022-08-23 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)piperidine-3,4,5-triol |
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![WJO WJO](https://data.pdbj.org/pdbjplus/data/cc/svg/WJO.svg) | WJO | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol | 組成式: | C24 H33 N3 O5 | SMILES: | OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1)N1CCOCC1 | InChi: | InChI=1S/C24H33N3O5/c28-16-21-23(30)24(31)22(29)15-27(21)14-18-3-1-17(2-4-18)13-25-19-5-7-20(8-6-19)26-9-11-32-12-10-26/h1-8,21-25,28-31H,9-16H2/t21-,22+,23-,24-/m1/s1 | 定義日: | 2022-09-15 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(4-{[4-(morpholin-4-yl)anilino]methyl}phenyl)methyl]piperidine-3,4,5-triol |
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![XG5 XG5](https://data.pdbj.org/pdbjplus/data/cc/svg/XG5.svg) | XG5 | 表記: | (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol | 組成式: | C20 H26 N8 O6 | SMILES: | [O-][N+](=O)c1cc(N=[N+]=[N-])ccc1NCCc1cncc(CCN2CC(O)C(O)C(O)C2CO)n1 | InChi: | InChI=1S/C20H26N8O6/c21-26-25-12-1-2-15(16(7-12)28(33)34)23-5-3-13-8-22-9-14(24-13)4-6-27-10-18(30)20(32)19(31)17(27)11-29/h1-2,7-9,17-20,23,29-32H,3-6,10-11H2/t17-,18+,19-,20-/m1/s1 | 定義日: | 2022-11-15 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-1-(2-{6-[2-(4-azido-2-nitroanilino)ethyl]pyrazin-2-yl}ethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol |
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![UF6 UF6](https://data.pdbj.org/pdbjplus/data/cc/svg/UF6.svg) | UF6 | 表記: | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol | 組成式: | C23 H32 N4 O6 | SMILES: | [O-][N+](=O)c1cc(cc(c1)NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ccncc1 | InChi: | InChI=1S/C23H32N4O6/c28-15-20-22(30)23(31)21(29)14-26(20)10-4-2-1-3-7-25-18-11-17(12-19(13-18)27(32)33)16-5-8-24-9-6-16/h5-6,8-9,11-13,20-23,25,28-31H,1-4,7,10,14-15H2/t20-,21+,22-,23-/m0/s1 | 定義日: | 2022-08-18 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2S,3S,4S,5R)-2-(hydroxymethyl)-1-{6-[3-nitro-5-(pyridin-4-yl)anilino]hexyl}piperidine-3,4,5-triol |
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![WM0 WM0](https://data.pdbj.org/pdbjplus/data/cc/svg/WM0.svg) | WM0 | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol | 組成式: | C26 H34 N4 O7 | SMILES: | OCC1C(O)C(O)C(O)CN1Cc1ccc(cc1)CNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2 | InChi: | InChI=1S/C26H34N4O7/c31-13-23-25(33)26(34)24(32)12-28(23)11-17-3-1-16(2-4-17)10-27-21-8-7-18(9-22(21)30(35)36)29-19-5-6-20(29)15-37-14-19/h1-4,7-9,19-20,23-27,31-34H,5-6,10-15H2/t19-,20+,23-,24+,25-,26-/m1/s1 | 定義日: | 2022-09-28 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}methyl)phenyl]methyl}piperidine-3,4,5-triol |
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![UGO UGO](https://data.pdbj.org/pdbjplus/data/cc/svg/UGO.svg) | UGO | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol | 組成式: | C22 H32 N5 O6 | SMILES: | O=N(=O)c1cc(ccc1NCCCCCCN1CC(O)C(O)C(O)C1CO)c1ncccn1 | InChi: | InChI=1S/C22H32N5O6/c28-14-18-20(30)21(31)19(29)13-26(18)11-4-2-1-3-8-23-16-7-6-15(12-17(16)27(32)33)22-24-9-5-10-25-22/h5-7,9-10,12,18-21,23,28-32H,1-4,8,11,13-14H2/t18-,19+,20-,21-/m1/s1 | 定義日: | 2022-08-18 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{6-[2-nitro-4-(pyrimidin-2-yl)anilino]hexyl}piperidine-3,4,5-triol |
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![UIO UIO](https://data.pdbj.org/pdbjplus/data/cc/svg/UIO.svg) | UIO | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol | 組成式: | C26 H38 N6 O7 | SMILES: | OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)c1nc(ncc1)N1CCOCC1 | InChi: | InChI=1S/C26H38N6O7/c33-17-22-24(35)25(36)23(34)16-31(22)10-4-2-1-3-8-27-20-6-5-18(15-21(20)32(37)38)19-7-9-28-26(29-19)30-11-13-39-14-12-30/h5-7,9,15,22-25,27,33-36H,1-4,8,10-14,16-17H2/t22-,23+,24-,25-/m1/s1 | 定義日: | 2022-08-19 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-({(4M)-4-[2-(morpholin-4-yl)pyrimidin-4-yl]-2-nitrophenyl}amino)hexyl]piperidine-3,4,5-triol |
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![WQU WQU](https://data.pdbj.org/pdbjplus/data/cc/svg/WQU.svg) | WQU | 表記: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol | 組成式: | C24 H32 N4 O7 | SMILES: | OCC1C(O)C(O)C(O)CN1Cc1cccc(c1)CNc1ccc(cc1[N+]([O-])=O)N1CCOCC1 | InChi: | InChI=1S/C24H32N4O7/c29-15-21-23(31)24(32)22(30)14-27(21)13-17-3-1-2-16(10-17)12-25-19-5-4-18(11-20(19)28(33)34)26-6-8-35-9-7-26/h1-5,10-11,21-25,29-32H,6-9,12-15H2/t21-,22+,23-,24-/m1/s1 | 定義日: | 2022-10-14 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[(3-{[4-(morpholin-4-yl)-2-nitroanilino]methyl}phenyl)methyl]piperidine-3,4,5-triol |
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![YOH YOH](https://data.pdbj.org/pdbjplus/data/cc/svg/YOH.svg) | YOH | 表記: | N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine | 組成式: | C25 H44 N6 O2 | SMILES: | CN(C)CCCCCCNc1nc(nc2cc(OC)c(cc21)OC)NCCCCCN(C)C | InChi: | InChI=1S/C25H44N6O2/c1-30(2)16-12-8-7-10-14-26-24-20-18-22(32-5)23(33-6)19-21(20)28-25(29-24)27-15-11-9-13-17-31(3)4/h18-19H,7-17H2,1-6H3,(H2,26,27,28,29) | 定義日: | 2023-02-14 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | N~4~-[6-(dimethylamino)hexyl]-N~2~-[5-(dimethylamino)pentyl]-6,7-dimethoxyquinazoline-2,4-diamine |
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![WT0 WT0](https://data.pdbj.org/pdbjplus/data/cc/svg/WT0.svg) | WT0 | 表記: | (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol | 組成式: | C21 H27 Br N2 O6 S | SMILES: | CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1 | InChi: | InChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1 | 定義日: | 2022-10-17 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-1-[(3-{[3-bromo-5-(methanesulfonyl)anilino]methyl}phenyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol |
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![5X7 5X7](https://data.pdbj.org/pdbjplus/data/cc/svg/5X7.svg) | 5X7 | 表記: | (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol | 組成式: | C26 H36 N4 O7 | SMILES: | CC1CN(CC(C)O1)c1cc([N+]([O-])=O)c(NCc2ccc(CN3CC(O)C(O)C(O)C3CO)cc2)cc1 | InChi: | InChI=1S/C26H36N4O7/c1-16-11-28(12-17(2)37-16)20-7-8-21(22(9-20)30(35)36)27-10-18-3-5-19(6-4-18)13-29-14-24(32)26(34)25(33)23(29)15-31/h3-9,16-17,23-27,31-34H,10-15H2,1-2H3/t16-,17+,23-,24+,25-,26-/m1/s1 | 定義日: | 2021-07-24 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (2R,3R,4R,5S)-1-{[4-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-nitroanilino}methyl)phenyl]methyl}-2-(hydroxymethyl)piperidine-3,4,5-triol |
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![OWI OWI](https://data.pdbj.org/pdbjplus/data/cc/svg/OWI.svg) | OWI | 表記: | 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline | 組成式: | C32 H48 N4 O4 S2 | SMILES: | CN(C)c1ccc(cc1)[S](=O)(=O)N2CCCN(CCCN(CC(=C)C2)[S](=O)(=O)c3ccc(C)cc3)CC4CCCCC4 | InChi: | InChI=1S/C32H48N4O4S2/c1-27-12-16-31(17-13-27)41(37,38)35-22-8-20-34(26-29-10-6-5-7-11-29)21-9-23-36(25-28(2)24-35)42(39,40)32-18-14-30(15-19-32)33(3)4/h12-19,29H,2,5-11,20-26H2,1,3-4H3 | 定義日: | 2022-09-27 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | 4-[[9-(cyclohexylmethyl)-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]sulfonyl]-~{N},~{N}-dimethyl-aniline |
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![I6U I6U](https://data.pdbj.org/pdbjplus/data/cc/svg/I6U.svg) | I6U | 表記: | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide | 組成式: | C19 H20 N4 O4 S | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)N2C[CH]3N(CCc4ccccc34)C(=O)C2)cc1 | InChi: | InChI=1S/C19H20N4O4S/c20-28(26,27)15-7-5-14(6-8-15)21-19(25)22-11-17-16-4-2-1-3-13(16)9-10-23(17)18(24)12-22/h1-8,17H,9-12H2,(H,21,25)(H2,20,26,27)/t17-/m0/s1 | 定義日: | 2022-02-15 | 最終更新日: | 2023-02-17 | 公開日: | 2023-02-22 | 識別子(ID): | (11~{b}~{R})-4-oxidanylidene-~{N}-(4-sulfamoylphenyl)-3,6,7,11~{b}-tetrahydro-1~{H}-pyrazino[2,1-a]isoquinoline-2-carboxamide |
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![YEB YEB](https://data.pdbj.org/pdbjplus/data/cc/svg/YEB.svg) | YEB | 表記: | N,N-dimethylmorpholine-4-sulfonamide | 組成式: | C6 H14 N2 O3 S | SMILES: | O=S(=O)(N1CCOCC1)N(C)C | InChi: | InChI=1S/C6H14N2O3S/c1-7(2)12(9,10)8-3-5-11-6-4-8/h3-6H2,1-2H3 | 定義日: | 2023-01-26 | 最終更新日: | 2023-02-10 | 公開日: | 2023-02-15 | 識別子(ID): | N,N-dimethylmorpholine-4-sulfonamide |
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