![PKG PKG](https://data.pdbj.org/pdbjplus/data/cc/svg/PKG.svg) | PKG | 表記: | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid | 組成式: | C28 H28 N4 O3 | SMILES: | c12CCN(Cc1cc(cc2)C(c4c(C)c3nnn(c3cc4)CC)CC(O)=O)C(=O)c5ccccc5 | InChi: | InChI=1S/C28H28N4O3/c1-3-32-25-12-11-23(18(2)27(25)29-30-32)24(16-26(33)34)21-10-9-19-13-14-31(17-22(19)15-21)28(35)20-7-5-4-6-8-20/h4-12,15,24H,3,13-14,16-17H2,1-2H3,(H,33,34)/t24-/m0/s1 | 定義日: | 2019-08-12 | 最終更新日: | 2020-01-10 | 公開日: | 2020-01-15 | 識別子(ID): | (3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid |
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![N2V N2V](https://data.pdbj.org/pdbjplus/data/cc/svg/N2V.svg) | N2V | 表記: | N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine | 組成式: | C50 H47 Cl2 N3 O6 | SMILES: | c2(ccc(OCc1cc(Cl)c(cc1)Cl)cc2)C7Oc6cc5CN(C(C(=O)NC(C(=O)O)Cc4ccc(c3c(c(C)ncc3)C)cc4)Cc5cc6OC7)C(c8ccccc8)CC | InChi: | InChI=1S/C50H47Cl2N3O6/c1-4-44(35-8-6-5-7-9-35)55-27-38-26-47-46(60-29-48(61-47)36-15-17-39(18-16-36)59-28-33-12-19-41(51)42(52)22-33)25-37(38)24-45(55)49(56)54-43(50(57)58)23-32-10-13-34(14-11-32)40-20-21-53-31(3)30(40)2/h5-22,25-26,43-45,48H,4,23-24,27-29H2,1-3H3,(H,54,56)(H,57,58)/t43-,44-,45-,48+/m0/s1 | 定義日: | 2019-05-01 | 最終更新日: | 2020-01-03 | 公開日: | 2020-01-08 | 識別子(ID): | N-{(3S,8S)-3-{4-[(3,4-dichlorophenyl)methoxy]phenyl}-7-[(1S)-1-phenylpropyl]-2,3,6,7,8,9-hexahydro[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl}-4-(2,3-dimethylpyridin-4-yl)-L-phenylalanine |
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![M9N M9N](https://data.pdbj.org/pdbjplus/data/cc/svg/M9N.svg) | M9N | 表記: | 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid | 組成式: | C9 H11 Cl N2 O2 S2 | SMILES: | Cc1sc2NCN[CH](SCC(O)=O)c2c1Cl | InChi: | InChI=1S/C9H11ClN2O2S2/c1-4-7(10)6-8(15-2-5(13)14)11-3-12-9(6)16-4/h8,11-12H,2-3H2,1H3,(H,13,14)/t8-/m0/s1 | 定義日: | 2019-10-09 | 最終更新日: | 2019-12-27 | 公開日: | 2020-01-01 | 識別子(ID): | 2-[[(4~{S})-5-chloranyl-6-methyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-4-yl]sulfanyl]ethanoic acid |
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![XJ2 XJ2](https://data.pdbj.org/pdbjplus/data/cc/svg/XJ2.svg) | XJ2 | 表記: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol | 組成式: | C14 H22 N2 O | SMILES: | CNC[CH](O)CN1CCCc2ccccc2C1 | InChi: | InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1 | 定義日: | 2019-01-10 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (2~{R})-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol |
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![M0S M0S](https://data.pdbj.org/pdbjplus/data/cc/svg/M0S.svg) | M0S | 表記: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one | 組成式: | C13 H19 N5 O S2 | SMILES: | c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S | InChi: | InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15) | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one |
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![M1D M1D](https://data.pdbj.org/pdbjplus/data/cc/svg/M1D.svg) | M1D | 表記: | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid | 組成式: | C11 H14 N4 O4 | SMILES: | O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C | InChi: | InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17) | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid |
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![QEV QEV](https://data.pdbj.org/pdbjplus/data/cc/svg/QEV.svg) | QEV | 表記: | methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | 組成式: | C31 H30 Cl F N6 O4 | SMILES: | C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)cn5)C)C)=O | InChi: | InChI=1S/C31H30ClFN6O4/c1-17-6-4-8-23(37-30(41)28-18(2)39(16-35-28)26-9-5-7-22(32)27(26)33)25-14-19(12-13-34-25)21-11-10-20(36-31(42)43-3)15-24(21)38-29(17)40/h5,7,9-17,23H,4,6,8H2,1-3H3,(H,36,42)(H,37,41)(H,38,40)/t17-,23+/m1/s1 | 定義日: | 2019-10-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | methyl [(3R,7S)-7-{[1-(3-chloro-2-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate |
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![QEY QEY](https://data.pdbj.org/pdbjplus/data/cc/svg/QEY.svg) | QEY | 表記: | methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate | 組成式: | C30 H29 Cl F N7 O4 | SMILES: | C2(C(CCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)c5c(n(c4c(c(Cl)ccc4)F)nc5)N)C)=O | InChi: | InChI=1S/C30H29ClFN7O4/c1-16-5-3-7-22(37-29(41)20-15-35-39(27(20)33)25-8-4-6-21(31)26(25)32)24-13-17(11-12-34-24)19-10-9-18(36-30(42)43-2)14-23(19)38-28(16)40/h4,6,8-16,22H,3,5,7,33H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1 | 定義日: | 2019-10-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | methyl [(3R,7S)-7-{[5-amino-1-(3-chloro-2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino}-3-methyl-2-oxo-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecin-15-yl]carbamate |
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![T0A T0A](https://data.pdbj.org/pdbjplus/data/cc/svg/T0A.svg) | T0A | 表記: | 5-deazatetrahydropterin | 組成式: | C7 H10 N4 O | SMILES: | NC1=NC2=C(CCCN2)C(=O)N1 | InChi: | InChI=1S/C7H10N4O/c8-7-10-5-4(6(12)11-7)2-1-3-9-5/h1-3H2,(H4,8,9,10,11,12) | 定義日: | 2018-12-08 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | 2-azanyl-5,6,7,8-tetrahydro-3~{H}-pyrido[2,3-d]pyrimidin-4-one |
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![KZB KZB](https://data.pdbj.org/pdbjplus/data/cc/svg/KZB.svg) | KZB | 表記: | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol | 組成式: | C33 H54 O10 | SMILES: | C[CH]1CC[C]2(OC1)O[CH]3[CH](O)[CH]4[CH]5CC[CH]6C[CH](O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)[CH](O)C[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C | InChi: | InChI=1S/C33H54O10/c1-15-7-10-33(40-14-15)16(2)23-29(43-33)26(37)24-18-6-5-17-11-21(41-30-28(39)27(38)25(36)22(13-34)42-30)20(35)12-32(17,4)19(18)8-9-31(23,24)3/h15-30,34-39H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20-,21-,22-,23+,24-,25-,26+,27+,28-,29+,30-,31-,32+,33-/m0/s1 | 定義日: | 2019-07-06 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-[(1~{S},2~{R},3~{R},4~{R},5'~{S},6~{S},7~{R},8~{S},9~{R},12~{R},13~{R},15~{S},16~{S},18~{R})-5',7,9,13-tetramethyl-3,15-bis(oxidanyl)spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-oxane]-16-yl]oxy-oxane-3,4,5-triol |
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![KZE KZE](https://data.pdbj.org/pdbjplus/data/cc/svg/KZE.svg) | KZE | 表記: | [(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate | 組成式: | C30 H53 O4 P | SMILES: | C[CH](CCO[P](O)(O)=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | InChi: | InChI=1S/C30H53O4P/c1-25(2)13-8-14-26(3)15-9-16-27(4)17-10-18-28(5)19-11-20-29(6)21-12-22-30(7)23-24-34-35(31,32)33/h13,15,17,19,21,30H,8-12,14,16,18,20,22-24H2,1-7H3,(H2,31,32,33)/b26-15-,27-17-,28-19-,29-21-/t30-/m1/s1 | 定義日: | 2019-07-06 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | [(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate |
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![4I7 4I7](https://data.pdbj.org/pdbjplus/data/cc/svg/4I7.svg) | 4I7 | 表記: | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one | 組成式: | C34 H32 F3 N5 O3 S | SMILES: | COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37 | InChi: | InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1 | 定義日: | 2018-11-29 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | (4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
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![6ZA 6ZA](https://data.pdbj.org/pdbjplus/data/cc/svg/6ZA.svg) | 6ZA | 表記: | 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one | 組成式: | C10 H12 N5 O6 P S | SMILES: | N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O | InChi: | InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1 | 定義日: | 2016-07-28 | 最終更新日: | 2019-12-11 | 公開日: | 2017-08-02 | 識別子(ID): | 2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one |
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![Q54 Q54](https://data.pdbj.org/pdbjplus/data/cc/svg/Q54.svg) | Q54 | 表記: | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid | 組成式: | C24 H26 Cl N O3 | SMILES: | c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5 | InChi: | InChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1 | 定義日: | 2019-09-23 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid |
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![Q57 Q57](https://data.pdbj.org/pdbjplus/data/cc/svg/Q57.svg) | Q57 | 表記: | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid | 組成式: | C25 H28 Cl N O4 | SMILES: | c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5 | InChi: | InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1 | 定義日: | 2019-09-23 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid |
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![QJJ QJJ](https://data.pdbj.org/pdbjplus/data/cc/svg/QJJ.svg) | QJJ | 表記: | N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | 組成式: | C15 H17 F N4 O2 S | SMILES: | C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F | InChi: | InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1 | 定義日: | 2019-11-05 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide |
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![QJM QJM](https://data.pdbj.org/pdbjplus/data/cc/svg/QJM.svg) | QJM | 表記: | N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide | 組成式: | C15 H17 F N4 O2 S | SMILES: | C1C(C1NC(=O)c2ccc(cn2)F)C34C(COC3)CSC(=N4)N | InChi: | InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10+,12+,15-/m0/s1 | 定義日: | 2019-11-05 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide |
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![QJP QJP](https://data.pdbj.org/pdbjplus/data/cc/svg/QJP.svg) | QJP | 表記: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | 組成式: | C15 H23 N3 O2 S | SMILES: | O=C(C1CC1C32COCC3CSC(N)=N2)NCC4C(C)C4 | InChi: | InChI=1S/C15H23N3O2S/c1-8-2-9(8)4-17-13(19)11-3-12(11)15-7-20-5-10(15)6-21-14(16)18-15/h8-12H,2-7H2,1H3,(H2,16,18)(H,17,19)/t8-,9+,10+,11-,12-,15+/m1/s1 | 定義日: | 2019-11-05 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide |
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![QJV QJV](https://data.pdbj.org/pdbjplus/data/cc/svg/QJV.svg) | QJV | 表記: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide | 組成式: | C14 H23 N3 O2 S | SMILES: | O=C(C3C(C12C(CSC(=N1)N)COC2)C3)NCCCC | InChi: | InChI=1S/C14H23N3O2S/c1-2-3-4-16-12(18)10-5-11(10)14-8-19-6-9(14)7-20-13(15)17-14/h9-11H,2-8H2,1H3,(H2,15,17)(H,16,18)/t9-,10+,11+,14-/m0/s1 | 定義日: | 2019-11-05 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide |
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![QK7 QK7](https://data.pdbj.org/pdbjplus/data/cc/svg/QK7.svg) | QK7 | 表記: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine | 組成式: | C21 H31 N5 O S | SMILES: | C1C(C1C)COC(C2CC2C54CN(c3ncccn3)CC5CSC(N)=N4)(C)C | InChi: | InChI=1S/C21H31N5OS/c1-13-7-14(13)10-27-20(2,3)16-8-17(16)21-12-26(19-23-5-4-6-24-19)9-15(21)11-28-18(22)25-21/h4-6,13-17H,7-12H2,1-3H3,(H2,22,25)/t13-,14+,15+,16-,17-,21+/m1/s1 | 定義日: | 2019-11-06 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine |
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![QKA QKA](https://data.pdbj.org/pdbjplus/data/cc/svg/QKA.svg) | QKA | 表記: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide | 組成式: | C19 H26 N6 O S | SMILES: | C5C(CNC(=O)C1CC1C34CN(c2ncccn2)CC3CSC(=N4)N)C5C | InChi: | InChI=1S/C19H26N6OS/c1-11-5-12(11)7-23-16(26)14-6-15(14)19-10-25(18-21-3-2-4-22-18)8-13(19)9-27-17(20)24-19/h2-4,11-15H,5-10H2,1H3,(H2,20,24)(H,23,26)/t11-,12+,13+,14-,15-,19+/m1/s1 | 定義日: | 2019-11-06 | 最終更新日: | 2019-12-06 | 公開日: | 2019-12-11 | 識別子(ID): | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide |
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![LFE LFE](https://data.pdbj.org/pdbjplus/data/cc/svg/LFE.svg) | LFE | 表記: | ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide | 組成式: | C54 H70 Cl N9 O11 S2 | SMILES: | Cc1sc2n3c(C)nnc3[CH](CC(=O)N[CH]4COCCOCCOCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6OCCOCCOC4)c7scnc7C)C(C)(C)C)N[CH](c8ccc(Cl)cc8)c2c1C | InChi: | InChI=1S/C54H70ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,47,49,59,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41-,42-,47-,49+/m0/s1 | 定義日: | 2019-08-12 | 最終更新日: | 2019-11-29 | 公開日: | 2019-12-04 | 識別子(ID): | ~{N}-[(5~{S},7~{R},11~{S},23~{S})-11-~{tert}-butyl-34-(4-methyl-1,3-thiazol-5-yl)-7-oxidanyl-4,10,13-tris(oxidanylidene)-15,18,21,25,28,31-hexaoxa-3,9,12-triazatricyclo[30.4.0.0^{5,9}]hexatriaconta-1(32),33,35-trien-23-yl]-2-[(7~{S},9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanamide |
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![N1W N1W](https://data.pdbj.org/pdbjplus/data/cc/svg/N1W.svg) | N1W | 表記: | (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid | 組成式: | C30 H41 N7 O7 | SMILES: | CC(C)[CH](NC(=O)[CH](NC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O)[CH]2CCN=C(N)N2)C(=O)N[CH](CO)Cc3ccccc3 | InChi: | InChI=1S/C30H41N7O7/c1-17(2)24(26(40)33-20(16-38)14-18-6-4-3-5-7-18)36-27(41)25(22-12-13-32-29(31)34-22)37-30(44)35-23(28(42)43)15-19-8-10-21(39)11-9-19/h3-11,17,20,22-25,38-39H,12-16H2,1-2H3,(H,33,40)(H,36,41)(H,42,43)(H3,31,32,34)(H2,35,37,44)/t20-,22-,23+,24-,25-/m0/s1 | 定義日: | 2019-11-06 | 最終更新日: | 2019-11-29 | 公開日: | 2019-12-04 | 識別子(ID): | (2~{R})-2-[[(1~{S})-1-[(6~{S})-2-azanyl-1,4,5,6-tetrahydropyrimidin-6-yl]-2-[[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-(4-hydroxyphenyl)propanoic acid |
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![Q4D Q4D](https://data.pdbj.org/pdbjplus/data/cc/svg/Q4D.svg) | Q4D | 表記: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide | 組成式: | C40 H52 Cl F2 N5 O7 S | SMILES: | C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OCCN7CC(C7)(F)F)C)=O)(C(NS(=O)(N(C)C)=O)=O)O | InChi: | InChI=1S/C40H52ClF2N5O7S/c1-45(2)56(52,53)44-37(50)40(51)21-36(49)46(3)16-5-4-8-34(54-18-17-47-24-39(42,43)25-47)31-12-9-28(31)22-48-23-38(26-55-35-14-10-29(40)20-33(35)48)15-6-7-27-19-30(41)11-13-32(27)38/h4,8,10-11,13-14,19-20,28,31,34,51H,5-7,9,12,15-18,21-26H2,1-3H3,(H,44,50)/b8-4+/t28-,31+,34-,38-,40+/m0/s1 | 定義日: | 2019-09-20 | 最終更新日: | 2019-11-29 | 公開日: | 2019-12-04 | 識別子(ID): | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-10-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-18-hydroxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
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![Q4S Q4S](https://data.pdbj.org/pdbjplus/data/cc/svg/Q4S.svg) | Q4S | 表記: | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide | 組成式: | C36 H47 Cl N4 O7 S | SMILES: | C1C3(c2c(CC1)cc(cc2)Cl)CN5c4c(OC3)ccc(c4)C(CC(N(CCC=CC(C6C(C5)CC6)OC)C)=O)(C(NS(=O)(N(C)C)=O)=O)O | InChi: | InChI=1S/C36H47ClN4O7S/c1-39(2)49(45,46)38-34(43)36(44)20-33(42)40(3)17-6-5-9-31(47-4)28-13-10-25(28)21-41-22-35(23-48-32-15-11-26(36)19-30(32)41)16-7-8-24-18-27(37)12-14-29(24)35/h5,9,11-12,14-15,18-19,25,28,31,44H,6-8,10,13,16-17,20-23H2,1-4H3,(H,38,43)/b9-5+/t25-,28+,31-,35-,36+/m0/s1 | 定義日: | 2019-09-23 | 最終更新日: | 2019-11-29 | 公開日: | 2019-12-04 | 識別子(ID): | (4S,7aR,9aR,10S,11E,18R)-6'-chloro-N-(dimethylsulfamoyl)-18-hydroxy-10-methoxy-15-methyl-16-oxo-3',4',7,7a,8,9,9a,10,13,14,15,16,17,18-tetradecahydro-2'H,3H,5H-spiro[1,19-(ethanediylidene)cyclobuta[n][1,4]oxazepino[4,3-a][1,8]diazacyclohexadecine-4,1'-naphthalene]-18-carboxamide |
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