![NJW NJW](https://data.pdbj.org/pdbjplus/data/cc/svg/NJW.svg) | NJW | 表記: | 5-[(2~{S},3~{R})-3-[(~{R})-azanyl(phenyl)methyl]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid | 組成式: | C24 H17 N3 O7 | SMILES: | NC(c1ccccc1)=C2[CH](N(c3ccc(O)c(c3)C(O)=O)C(=O)C2=O)c4ccc(cc4)[N+]([O-])=O | InChi: | InChI=1S/C24H17N3O7/c25-20(13-4-2-1-3-5-13)19-21(14-6-8-15(9-7-14)27(33)34)26(23(30)22(19)29)16-10-11-18(28)17(12-16)24(31)32/h1-12,21,28H,25H2,(H,31,32)/b20-19-/t21-/m1/s1 | 定義日: | 2019-12-02 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | 5-[(2~{R},3~{Z})-3-[azanyl(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-bis(oxidanylidene)pyrrolidin-1-yl]-2-oxidanyl-benzoic acid |
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![O81 O81](https://data.pdbj.org/pdbjplus/data/cc/svg/O81.svg) | O81 | 表記: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate | 組成式: | C6 H19 O27 P7 | SMILES: | OP(OP(OC1C(C(C(C(OP(O)(O)=O)C1OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)OP(O)(O)=O)(O)=O)(O)=O | InChi: | InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3+,4-,5-,6-/m1/s1 | 定義日: | 2019-06-18 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl trihydrogen diphosphate |
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![P3E P3E](https://data.pdbj.org/pdbjplus/data/cc/svg/P3E.svg) | P3E | 表記: | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate | 組成式: | C28 H36 N10 O18 P3 | SMILES: | Cc1cccc(Cn2c[n+]([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](O)[CH]3O)c7N=C(N)NC(=O)c27)c1 | InChi: | InChI=1S/C28H35N10O18P3/c1-11-3-2-4-12(5-11)6-36-10-38(22-16(36)24(44)35-28(30)33-22)26-20(42)18(40)14(54-26)8-52-58(47,48)56-59(49,50)55-57(45,46)51-7-13-17(39)19(41)25(53-13)37-9-31-15-21(37)32-27(29)34-23(15)43/h2-5,9-10,13-14,17-20,25-26,39-42H,6-8H2,1H3,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t13-,14-,17-,18-,19-,20-,25-,26-/m1/s1 | 定義日: | 2020-04-14 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | [[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-7-[(3-methylphenyl)methyl]-6-oxidanylidene-1~{H}-purin-9-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
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![P8G P8G](https://data.pdbj.org/pdbjplus/data/cc/svg/P8G.svg) | P8G | 表記: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol | 組成式: | C25 H40 N6 O16 | SMILES: | CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](OCc4cn(nn4)[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH]3O)[CH]1O | InChi: | InChI=1S/C25H40N6O16/c1-42-25-20(41)22(16(37)13(6-34)47-25)44-8-10-3-31(29-27-10)24-19(40)21(15(36)12(5-33)46-24)43-7-9-2-30(28-26-9)23-18(39)17(38)14(35)11(4-32)45-23/h2-3,11-25,32-41H,4-8H2,1H3/t11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1 | 定義日: | 2019-08-06 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol |
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![P8J P8J](https://data.pdbj.org/pdbjplus/data/cc/svg/P8J.svg) | P8J | 表記: | methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside | 組成式: | C16 H27 N3 O11 | SMILES: | c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O | InChi: | InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1 | 定義日: | 2019-08-06 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside |
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![T9A T9A](https://data.pdbj.org/pdbjplus/data/cc/svg/T9A.svg) | T9A | 表記: | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one | 組成式: | C23 H21 Br N2 O2 S | SMILES: | c1c(C)cc(C)cc1C3c4cc(C)ccc4NC(CN3C(=O)c2ccc(s2)Br)=O | InChi: | InChI=1S/C23H21BrN2O2S/c1-13-4-5-18-17(11-13)22(16-9-14(2)8-15(3)10-16)26(12-21(27)25-18)23(28)19-6-7-20(24)29-19/h4-11,22H,12H2,1-3H3,(H,25,27)/t22-/m1/s1 | 定義日: | 2020-03-17 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | (5R)-4-(5-bromothiophene-2-carbonyl)-5-(3,5-dimethylphenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one |
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![TKJ TKJ](https://data.pdbj.org/pdbjplus/data/cc/svg/TKJ.svg) | TKJ | 表記: | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione | 組成式: | C29 H30 F N O6 S2 | SMILES: | C5(C(=O)N4CC(S(c1ccc(F)cc1)(=O)=O)(c3ccc(OCc2ccccc2)cc3)CC4)CCS(CC5)(=O)=O | InChi: | InChI=1S/C29H30FNO6S2/c30-25-8-12-27(13-9-25)39(35,36)29(16-17-31(21-29)28(32)23-14-18-38(33,34)19-15-23)24-6-10-26(11-7-24)37-20-22-4-2-1-3-5-22/h1-13,23H,14-21H2/t29-/m0/s1 | 定義日: | 2020-03-24 | 最終更新日: | 2020-04-24 | 公開日: | 2020-04-29 | 識別子(ID): | 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione |
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![KE2 KE2](https://data.pdbj.org/pdbjplus/data/cc/svg/KE2.svg) | KE2 | 表記: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione | 組成式: | C19 H20 N2 O4 | SMILES: | Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)ccc1O | InChi: | InChI=1S/C19H20N2O4/c1-11-8-13(4-7-17(11)23)10-16-19(25)20-15(18(24)21-16)9-12-2-5-14(22)6-3-12/h2-8,15-16,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t15-,16-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
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![KE5 KE5](https://data.pdbj.org/pdbjplus/data/cc/svg/KE5.svg) | KE5 | 表記: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione | 組成式: | C19 H20 N2 O4 | SMILES: | Cc1cc(O)ccc1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O | InChi: | InChI=1S/C19H20N2O4/c1-11-8-15(23)7-4-13(11)10-17-19(25)20-16(18(24)21-17)9-12-2-5-14(22)6-3-12/h2-8,16-17,22-23H,9-10H2,1H3,(H,20,25)(H,21,24)/t16-,17-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(2-methyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
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![KEB KEB](https://data.pdbj.org/pdbjplus/data/cc/svg/KEB.svg) | KEB | 表記: | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione | 組成式: | C20 H22 N2 O4 | SMILES: | Cc1cc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc(C)c1O | InChi: | InChI=1S/C20H22N2O4/c1-11-7-14(8-12(2)18(11)24)10-17-20(26)21-16(19(25)22-17)9-13-3-5-15(23)6-4-13/h3-8,16-17,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t16-,17-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
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![KEH KEH](https://data.pdbj.org/pdbjplus/data/cc/svg/KEH.svg) | KEH | 表記: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione | 組成式: | C18 H17 I N2 O4 | SMILES: | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(I)c3)NC2=O)cc1 | InChi: | InChI=1S/C18H17IN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(3-iodanyl-4-oxidanyl-phenyl)methyl]piperazine-2,5-dione |
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![KEQ KEQ](https://data.pdbj.org/pdbjplus/data/cc/svg/KEQ.svg) | KEQ | 表記: | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione | 組成式: | C19 H20 N2 O4 | SMILES: | COc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O)cc1 | InChi: | InChI=1S/C19H20N2O4/c1-25-15-8-4-13(5-9-15)11-17-19(24)20-16(18(23)21-17)10-12-2-6-14(22)7-3-12/h2-9,16-17,22H,10-11H2,1H3,(H,20,24)(H,21,23)/t16-,17-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(4-hydroxyphenyl)methyl]-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione |
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![KEW KEW](https://data.pdbj.org/pdbjplus/data/cc/svg/KEW.svg) | KEW | 表記: | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione | 組成式: | C18 H17 Cl N2 O4 | SMILES: | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(Cl)c3)NC2=O)cc1 | InChi: | InChI=1S/C18H17ClN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(3-chloranyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
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![KEZ KEZ](https://data.pdbj.org/pdbjplus/data/cc/svg/KEZ.svg) | KEZ | 表記: | 3-acetylene dicyclotyrosine | 組成式: | C20 H18 N2 O4 | SMILES: | Oc1ccc(C[CH]2NC(=O)[CH](Cc3ccc(O)c(c3)C#C)NC2=O)cc1 | InChi: | InChI=1S/C20H18N2O4/c1-2-14-9-13(5-8-18(14)24)11-17-20(26)21-16(19(25)22-17)10-12-3-6-15(23)7-4-12/h1,3-9,16-17,23-24H,10-11H2,(H,21,26)(H,22,25)/t16-,17-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(3-ethynyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
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![D3R D3R](https://data.pdbj.org/pdbjplus/data/cc/svg/D3R.svg) | D3R | 表記: | ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | 組成式: | C30 H32 N2 O6 S | SMILES: | CC(C)(C)OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25 | InChi: | InChI=1S/C30H32N2O6S/c1-29(2,3)38-28(35)32-15-14-30(23-10-5-6-11-24(23)31-27(30)34)26(32)21-9-7-8-19(16-21)20-12-13-22(18-33)25(17-20)39(4,36)37/h5-13,16-17,26,33H,14-15,18H2,1-4H3,(H,31,34)/t26-,30-/m1/s1 | 定義日: | 2019-06-19 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
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![D40 D40](https://data.pdbj.org/pdbjplus/data/cc/svg/D40.svg) | D40 | 表記: | ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate | 組成式: | C22 H24 N2 O3 | SMILES: | CC(C)(C)OC(=O)N1CC[C]2([CH]1c3ccccc3)C(=O)Nc4ccccc24 | InChi: | InChI=1S/C22H24N2O3/c1-21(2,3)27-20(26)24-14-13-22(18(24)15-9-5-4-6-10-15)16-11-7-8-12-17(16)23-19(22)25/h4-12,18H,13-14H2,1-3H3,(H,23,25)/t18-,22-/m0/s1 | 定義日: | 2019-06-20 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | ~{tert}-butyl (2'~{S},3~{S})-2-oxidanylidene-2'-phenyl-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate |
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![D5V D5V](https://data.pdbj.org/pdbjplus/data/cc/svg/D5V.svg) | D5V | 表記: | (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol | 組成式: | C12 H15 N O3 S | SMILES: | c1ccccc1SC2C(C(N)C3OC2OC3)O | InChi: | InChI=1S/C12H15NO3S/c13-9-8-6-15-12(16-8)11(10(9)14)17-7-4-2-1-3-5-7/h1-5,8-12,14H,6,13H2/t8-,9-,10+,11-,12-/m1/s1 | 定義日: | 2017-10-20 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (1S,2S,3S,4R,5R)-2-amino-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name) |
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![D5Y D5Y](https://data.pdbj.org/pdbjplus/data/cc/svg/D5Y.svg) | D5Y | 表記: | methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate | 組成式: | C8 H10 Br N3 O4 | SMILES: | O=C1NC(C(=CN1CC(N)C(=O)OC)Br)=O | InChi: | InChI=1S/C8H10BrN3O4/c1-16-7(14)5(10)3-12-2-4(9)6(13)11-8(12)15/h2,5H,3,10H2,1H3,(H,11,13,15)/t5-/m0/s1 | 定義日: | 2017-10-20 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | methyl 3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alaninate |
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![KXT KXT](https://data.pdbj.org/pdbjplus/data/cc/svg/KXT.svg) | KXT | 表記: | 2,6-diphenylimidazo[1,2-a]pyridine | 組成式: | C19 H14 N2 | SMILES: | c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4 | InChi: | InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H | 定義日: | 2019-07-03 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | 2,6-diphenylimidazo[1,2-a]pyridine |
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![OUC OUC](https://data.pdbj.org/pdbjplus/data/cc/svg/OUC.svg) | OUC | 表記: | (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione | 組成式: | C20 H22 N2 O4 | SMILES: | Cc1cc(O)cc(C)c1C[CH]2NC(=O)[CH](Cc3ccc(O)cc3)NC2=O | InChi: | InChI=1S/C20H22N2O4/c1-11-7-15(24)8-12(2)16(11)10-18-20(26)21-17(19(25)22-18)9-13-3-5-14(23)6-4-13/h3-8,17-18,23-24H,9-10H2,1-2H3,(H,21,26)(H,22,25)/t17-,18-/m0/s1 | 定義日: | 2019-05-15 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (3~{S},6~{S})-3-[(2,6-dimethyl-4-oxidanyl-phenyl)methyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,5-dione |
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![LRW LRW](https://data.pdbj.org/pdbjplus/data/cc/svg/LRW.svg) | LRW | 表記: | (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid | 組成式: | C10 H7 F3 O2 | SMILES: | OC(=O)C=Cc1cccc(c1)C(F)(F)F | InChi: | InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+ | 定義日: | 2019-09-03 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | (~{E})-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid |
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![LT8 LT8](https://data.pdbj.org/pdbjplus/data/cc/svg/LT8.svg) | LT8 | 表記: | 2-pyrazol-1-ylbenzoic acid | 組成式: | C10 H8 N2 O2 | SMILES: | OC(=O)c1ccccc1n2cccn2 | InChi: | InChI=1S/C10H8N2O2/c13-10(14)8-4-1-2-5-9(8)12-7-3-6-11-12/h1-7H,(H,13,14) | 定義日: | 2019-09-03 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | 2-pyrazol-1-ylbenzoic acid |
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![LTK LTK](https://data.pdbj.org/pdbjplus/data/cc/svg/LTK.svg) | LTK | 表記: | ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide | 組成式: | C16 H15 Cl N2 O2 S2 | SMILES: | Cc1c2cc(Cl)ccc2sc1[S](=O)(=O)Nc3cccc(CN)c3 | InChi: | InChI=1S/C16H15ClN2O2S2/c1-10-14-8-12(17)5-6-15(14)22-16(10)23(20,21)19-13-4-2-3-11(7-13)9-18/h2-8,19H,9,18H2,1H3 | 定義日: | 2019-09-04 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | ~{N}-[3-(aminomethyl)phenyl]-5-chloranyl-3-methyl-1-benzothiophene-2-sulfonamide |
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![M1R M1R](https://data.pdbj.org/pdbjplus/data/cc/svg/M1R.svg) | M1R | 表記: | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one | 組成式: | C30 H38 N6 O2 | SMILES: | c5(N2Cc3nc(nc(N1CCN(CC1)C(CC)=O)c3CC2)OCC4N(C)CCC4)cccc6c5cccc6 | InChi: | InChI=1S/C30H38N6O2/c1-3-28(37)34-16-18-35(19-17-34)29-25-13-15-36(27-12-6-9-22-8-4-5-11-24(22)27)20-26(25)31-30(32-29)38-21-23-10-7-14-33(23)2/h4-6,8-9,11-12,23H,3,7,10,13-21H2,1-2H3/t23-/m0/s1 | 定義日: | 2019-10-31 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | 1-{4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one |
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![M1X M1X](https://data.pdbj.org/pdbjplus/data/cc/svg/M1X.svg) | M1X | 表記: | {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile | 組成式: | C32 H37 Cl F N7 O2 | SMILES: | n2c(N1CCN(C(C(C)F)=O)C(C1)CC#N)c4CCN(Cc4nc2OCC3N(C)CCC3)c5cccc6c5c(ccc6)Cl | InChi: | InChI=1S/C32H37ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,21,23-24H,5,8,11-12,14-20H2,1-2H3/t21-,23-,24-/m0/s1 | 定義日: | 2019-11-01 | 最終更新日: | 2020-04-17 | 公開日: | 2020-04-22 | 識別子(ID): | {(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile |
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