![PXR PXR](https://data.pdbj.org/pdbjplus/data/cc/svg/PXR.svg) | PXR | 表記: | N-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine | 組成式: | C22 H27 N O2 | SMILES: | CNCC1=CC=C(CC1)OCC2=C(OCc3ccccc3)C=CCC2 | InChi: | InChI=1S/C22H27NO2/c1-23-15-18-11-13-21(14-12-18)24-17-20-9-5-6-10-22(20)25-16-19-7-3-2-4-8-19/h2-4,6-8,10-11,13,23H,5,9,12,14-17H2,1H3 | 定義日: | 2023-03-08 | 最終更新日: | 2023-08-25 | 公開日: | 2023-08-30 | 識別子(ID): | ~{N}-methyl-1-[4-[(2-phenylmethoxycyclohexa-1,3-dien-1-yl)methoxy]cyclohexa-1,3-dien-1-yl]methanamine |
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![ZWY ZWY](https://data.pdbj.org/pdbjplus/data/cc/svg/ZWY.svg) | ZWY | 表記: | 17-oxoandrost-5-en-3beta-yl hydrogen sulfate | 組成式: | C19 H28 O5 S | SMILES: | O=S(=O)(O)OC1CCC2(C)C3CCC4(C)C(CCC4=O)C3CC=C2C1 | InChi: | InChI=1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1 | 別名: | Dehydroepiandrosterone sulfate | 定義日: | 2023-04-17 | 最終更新日: | 2023-08-22 | 公開日: | 2023-06-07 | 識別子(ID): | 17-oxo-8alpha,10alpha,13alpha,14beta-androst-5-en-3alpha-yl hydrogen sulfate |
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![UFX UFX](https://data.pdbj.org/pdbjplus/data/cc/svg/UFX.svg) | UFX | 表記: | 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide | 組成式: | C19 H18 F2 N2 O4 | SMILES: | FC(F)C(C)(O)C(NC(=O)c1ccc(cc1)C#CC#CC1CC1)C(=O)NO | InChi: | InChI=1S/C19H18F2N2O4/c1-19(26,18(20)21)15(17(25)23-27)22-16(24)14-10-8-13(9-11-14)5-3-2-4-12-6-7-12/h8-12,15,18,26-27H,6-7H2,1H3,(H,22,24)(H,23,25)/t15-,19+/m1/s1 | 定義日: | 2022-08-18 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | 4-(4-cyclopropylbuta-1,3-diyn-1-yl)-N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]benzamide |
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![XPK XPK](https://data.pdbj.org/pdbjplus/data/cc/svg/XPK.svg) | XPK | 表記: | [(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium | 組成式: | C23 H35 N O2 | SMILES: | [C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O | InChi: | InChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1 | 定義日: | 2022-12-05 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | (20R)-20-isocyano-5alpha,8alpha-pregnan-3alpha-yl formate |
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![V3E V3E](https://data.pdbj.org/pdbjplus/data/cc/svg/V3E.svg) | V3E | 表記: | methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate | 組成式: | C10 H13 N O3 | SMILES: | COC(=O)[CH](N)Cc1ccccc1O | InChi: | InChI=1S/C10H13NO3/c1-14-10(13)8(11)6-7-4-2-3-5-9(7)12/h2-5,8,12H,6,11H2,1H3/t8-/m0/s1 | 定義日: | 2023-07-05 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | methyl (2~{S})-2-azanyl-3-(2-hydroxyphenyl)propanoate |
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![U86 U86](https://data.pdbj.org/pdbjplus/data/cc/svg/U86.svg) | U86 | 表記: | 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid | 組成式: | C20 H20 N4 O2 | SMILES: | CCc1nc(N)nc(N)c1Cc2ccc(cc2)c3cccc(c3)C(O)=O | InChi: | InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24) | 定義日: | 2023-05-24 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | 3-[4-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
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![U8I U8I](https://data.pdbj.org/pdbjplus/data/cc/svg/U8I.svg) | U8I | 表記: | 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid | 組成式: | C20 H20 N4 O2 | SMILES: | CCc1nc(N)nc(N)c1Cc2cccc(c2)c3ccc(cc3)C(O)=O | InChi: | InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)11-12-4-3-5-15(10-12)13-6-8-14(9-7-13)19(25)26/h3-10H,2,11H2,1H3,(H,25,26)(H4,21,22,23,24) | 定義日: | 2023-05-24 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | 4-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
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![U8Y U8Y](https://data.pdbj.org/pdbjplus/data/cc/svg/U8Y.svg) | U8Y | 表記: | 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid | 組成式: | C20 H20 N4 O2 | SMILES: | CCc1nc(N)nc(N)c1Cc2cccc(c2)c3cccc(c3)C(O)=O | InChi: | InChI=1S/C20H20N4O2/c1-2-17-16(18(21)24-20(22)23-17)10-12-5-3-6-13(9-12)14-7-4-8-15(11-14)19(25)26/h3-9,11H,2,10H2,1H3,(H,25,26)(H4,21,22,23,24) | 定義日: | 2023-05-24 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | 3-[3-[[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]methyl]phenyl]benzoic acid |
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![0IH 0IH](https://data.pdbj.org/pdbjplus/data/cc/svg/0IH.svg) | 0IH | 表記: | (2R)-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid | 組成式: | C29 H20 Cl2 N6 O3 S | SMILES: | OC(=O)[CH](CN1C(=O)c2cc(ccc2N=C1c3sc(Cl)cc3)c4ccccc4c5[nH]nnn5)Cc6ccc(Cl)cc6 | InChi: | InChI=1S/C29H20Cl2N6O3S/c30-19-8-5-16(6-9-19)13-18(29(39)40)15-37-27(24-11-12-25(31)41-24)32-23-10-7-17(14-22(23)28(37)38)20-3-1-2-4-21(20)26-33-35-36-34-26/h1-12,14,18H,13,15H2,(H,39,40)(H,33,34,35,36)/t18-/m1/s1 | 定義日: | 2022-10-03 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | (2~{R})-2-[[2-(5-chloranylthiophen-2-yl)-4-oxidanylidene-6-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]quinazolin-3-yl]methyl]-3-(4-chlorophenyl)propanoic acid |
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![I8E I8E](https://data.pdbj.org/pdbjplus/data/cc/svg/I8E.svg) | I8E | 表記: | Tetrahydrocannabivarin | 組成式: | C19 H26 O2 | SMILES: | CCCc1cc2OC(C)(C)C3CCC(C)=CC3c2c(O)c1 | InChi: | InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1 | 別名: | (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol | 定義日: | 2023-05-04 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | (6aR,10aR)-6,6,9-trimethyl-3-propyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol |
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![KH0 KH0](https://data.pdbj.org/pdbjplus/data/cc/svg/KH0.svg) | KH0 | 表記: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | 組成式: | C31 H41 N5 O7 | SMILES: | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O | InChi: | InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25-/m0/s1 | 別名: | (S,S,S)-13b | 定義日: | 2023-08-14 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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![NSO NSO](https://data.pdbj.org/pdbjplus/data/cc/svg/NSO.svg) | NSO | 表記: | ~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide | 組成式: | C28 H28 F N7 O | SMILES: | CN1CCN(CC1)c2ccc(Nc3nc(Nc4cccc(NC(=O)C=C)c4)c5cc(F)ccc5n3)cc2 | InChi: | InChI=1S/C28H28FN7O/c1-3-26(37)30-21-5-4-6-22(18-21)31-27-24-17-19(29)7-12-25(24)33-28(34-27)32-20-8-10-23(11-9-20)36-15-13-35(2)14-16-36/h3-12,17-18H,1,13-16H2,2H3,(H,30,37)(H2,31,32,33,34) | 定義日: | 2023-01-18 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | ~{N}-[3-[[6-fluoranyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]quinazolin-4-yl]amino]phenyl]prop-2-enamide |
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![BY3 BY3](https://data.pdbj.org/pdbjplus/data/cc/svg/BY3.svg) | BY3 | 表記: | (E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine | 組成式: | C19 H19 Cl N3 O8 P | SMILES: | O=P(O)(O)OCc1cnc(C)c(O)c1/C=N/C(CC1(Cl)c2ccccc2NC1=O)C(=O)O | InChi: | InChI=1S/C19H19ClN3O8P/c1-10-16(24)12(11(7-21-10)9-31-32(28,29)30)8-22-15(17(25)26)6-19(20)13-4-2-3-5-14(13)23-18(19)27/h2-5,7-8,15,24H,6,9H2,1H3,(H,23,27)(H,25,26)(H2,28,29,30)/b22-8+/t15-,19-/m0/s1 | 定義日: | 2023-04-24 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | (E)-3-[(3S)-3-chloro-2-oxo-2,3-dihydro-1H-indol-3-yl]-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-alanine |
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![Q0F Q0F](https://data.pdbj.org/pdbjplus/data/cc/svg/Q0F.svg) | Q0F | 表記: | [(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate | 組成式: | C33 H43 Cl N2 O9 | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCC=C)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 | InChi: | InChI=1S/C33H43ClN2O9/c1-8-9-13-28(38)44-26-17-27(37)36(5)22-15-21(16-23(41-6)29(22)34)14-19(2)11-10-12-25(42-7)33(40)18-24(43-31(39)35-33)20(3)30-32(26,4)45-30/h8,10-12,15-16,20,24-26,30,40H,1,9,13-14,17-18H2,2-7H3,(H,35,39)/b12-10+,19-11+/t20-,24-,25-,26+,30+,32+,33+/m1/s1 | 定義日: | 2022-10-05 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | [(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] pent-4-enoate |
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![PWC PWC](https://data.pdbj.org/pdbjplus/data/cc/svg/PWC.svg) | PWC | 表記: | [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate | 組成式: | C37 H44 Cl N5 O9 | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCN=[N+]=[N-])cc3)[C]4(C)O[CH]4[CH](C)[CH]5C[C]1(O)NC(=O)O5 | InChi: | InChI=1S/C37H44ClN5O9/c1-21-8-7-9-29(49-6)37(47)20-28(50-35(46)41-37)22(2)33-36(3,52-33)30(51-34(45)25-12-10-23(11-13-25)14-15-40-42-39)19-31(44)43(4)26-17-24(16-21)18-27(48-5)32(26)38/h7-13,17-18,22,28-30,33,47H,14-16,19-20H2,1-6H3,(H,41,46)/b9-7+,21-8+/t22-,28+,29-,30+,33+,36+,37+/m1/s1 | 定義日: | 2022-10-05 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | [(1~{S},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl] 4-[2-(2-azanylhydrazinyl)ethyl]benzoate |
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![PX0 PX0](https://data.pdbj.org/pdbjplus/data/cc/svg/PX0.svg) | PX0 | 表記: | (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid | 組成式: | C39 H53 Cl N2 O11 | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCCCCC=CC(O)=O)[C]3(C)O[CH]3[CH](C)[CH]4C[C]1(O)NC(=O)O4 | InChi: | InChI=1S/C39H53ClN2O11/c1-24-15-14-16-30(50-6)39(48)23-29(51-37(47)41-39)25(2)36-38(3,53-36)31(52-34(46)18-13-11-9-7-8-10-12-17-33(44)45)22-32(43)42(4)27-20-26(19-24)21-28(49-5)35(27)40/h12,14-17,20-21,25,29-31,36,48H,7-11,13,18-19,22-23H2,1-6H3,(H,41,47)(H,44,45)/b16-14+,17-12-,24-15+/t25-,29-,30-,31+,36+,38+,39+/m1/s1 | 定義日: | 2022-10-05 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | (~{Z})-11-[[(1~{R},2~{R},3~{S},5~{S},6~{S},16~{E},18~{E},20~{R},21~{S})-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18-pentaen-6-yl]oxy]-11-oxidanylidene-undec-2-enoic acid |
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![R0U R0U](https://data.pdbj.org/pdbjplus/data/cc/svg/R0U.svg) | R0U | 表記: | 3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one | 組成式: | C16 H12 O6 | SMILES: | COc1c(O)cc2OC=C(C(=O)c2c1O)c3ccc(O)cc3 | InChi: | InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 | 別名: | tectorigenin | 定義日: | 2023-03-30 | 最終更新日: | 2023-08-18 | 公開日: | 2023-08-23 | 識別子(ID): | 3-(4-hydroxyphenyl)-6-methoxy-5,7-bis(oxidanyl)chromen-4-one |
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![T0N T0N](https://data.pdbj.org/pdbjplus/data/cc/svg/T0N.svg) | T0N | 表記: | ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid | 組成式: | C15 H26 N5 O7 P | SMILES: | CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O | InChi: | InChI=1S/C15H26N5O7P/c1-9-7-20(15(23)16-13(9)22)12-6-10(21)11(27-12)8-26-28(24,25)17-14-18(2)4-5-19(14)3/h7,10-12,14,21H,4-6,8H2,1-3H3,(H,16,22,23)(H2,17,24,25)/t10-,11+,12+/m0/s1 | 別名: | phosphoryl thymidine moiety, Rp-diastereomer | 定義日: | 2020-12-09 | 最終更新日: | 2023-08-15 | 公開日: | 2021-01-13 | 識別子(ID): | ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid |
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![WRH WRH](https://data.pdbj.org/pdbjplus/data/cc/svg/WRH.svg) | WRH | 表記: | methyl (2S)-1-[(2S,3S)-3-methyl-2-[[(3S)-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate | 組成式: | C19 H33 N3 O6 | SMILES: | CCCNC(=O)[CH](O)CC(=O)N[CH]([CH](C)CC)C(=O)N1CCC[CH]1C(=O)OC | InChi: | InChI=1S/C19H33N3O6/c1-5-9-20-17(25)14(23)11-15(24)21-16(12(3)6-2)18(26)22-10-7-8-13(22)19(27)28-4/h12-14,16,23H,5-11H2,1-4H3,(H,20,25)(H,21,24)/t12-,13-,14-,16-/m0/s1 | 別名: | CA-074 methyl ester (bound) | 定義日: | 2023-05-17 | 最終更新日: | 2023-08-14 | 公開日: | 2023-07-05 | 識別子(ID): | methyl (2~{S})-1-[(2~{S},3~{S})-3-methyl-2-[[(3~{S})-3-oxidanyl-4-oxidanylidene-4-(propylamino)butanoyl]amino]pentanoyl]pyrrolidine-2-carboxylate |
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![XQQ XQQ](https://data.pdbj.org/pdbjplus/data/cc/svg/XQQ.svg) | XQQ | 表記: | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide | 組成式: | C26 H25 N7 O2 | SMILES: | O=C(C=CC)N1CCCC1c1nc(c2ccc(cc2)C(=O)Nc2ccccn2)c2n1ccnc2N | InChi: | InChI=1S/C26H25N7O2/c1-2-6-21(34)32-15-5-7-19(32)25-31-22(23-24(27)29-14-16-33(23)25)17-9-11-18(12-10-17)26(35)30-20-8-3-4-13-28-20/h2-4,6,8-14,16,19H,5,7,15H2,1H3,(H2,27,29)(H,28,30,35)/b6-2+/t19-/m0/s1 | 別名: | 4-{(4S)-8-amino-3-[(2S)-1-(but-2-ynoyl)pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl}-N-(pyridin-2-yl)benzamide | 定義日: | 2022-12-05 | 最終更新日: | 2023-08-14 | 公開日: | 2023-07-05 | 識別子(ID): | 4-[(4S)-8-amino-3-{(2S)-1-[(2E)-but-2-enoyl]pyrrolidin-2-yl}imidazo[1,5-a]pyrazin-1-yl]-N-(pyridin-2-yl)benzamide |
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![CLZ CLZ](https://data.pdbj.org/pdbjplus/data/cc/svg/CLZ.svg) | CLZ | 表記: | 5-CHLORYL-2,4,6-QUINAZOLINETRIAMINE | 組成式: | C8 H8 Cl N5 | SMILES: | Nc1nc(N)nc2ccc(N)c(Cl)c21 | InChi: | InChI=1S/C8H8ClN5/c9-6-3(10)1-2-4-5(6)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14) | 定義日: | 2002-07-19 | 最終更新日: | 2023-08-14 | 識別子(ID): | 5-chloroquinazoline-2,4,6-triamine |
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![MRC MRC](https://data.pdbj.org/pdbjplus/data/cc/svg/MRC.svg) | MRC | 表記: | MUPIROCIN | 組成式: | C26 H44 O9 | SMILES: | C[CH](O)[CH](C)[CH]1O[CH]1C[CH]2CO[CH](CC(C)=CC(=O)OCCCCCCCCC(O)=O)[CH](O)[CH]2O | InChi: | InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/b16-13+/t17-,18-,19-,20-,21-,24+,25-,26-/m0/s1 | 別名: | 9-[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid | 定義日: | 1999-07-08 | 最終更新日: | 2023-08-14 | 識別子(ID): | 9-[(~{E})-4-[(2~{S},3~{R},4~{R},5~{S})-3,4-bis(oxidanyl)-5-[[(2~{S},3~{S})-3-[(2~{S},3~{S})-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid |
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![V9R V9R](https://data.pdbj.org/pdbjplus/data/cc/svg/V9R.svg) | V9R | 表記: | ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | 組成式: | C31 H41 N5 O7 | SMILES: | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O | InChi: | InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24+,25-/m0/s1 | 別名: | (R,S,S)-13b | 定義日: | 2023-02-28 | 最終更新日: | 2023-08-13 | 公開日: | 2023-03-08 | 識別子(ID): | ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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![O6K O6K](https://data.pdbj.org/pdbjplus/data/cc/svg/O6K.svg) | O6K | 表記: | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | 組成式: | C31 H41 N5 O7 | SMILES: | CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NCc4ccccc4)C1=O | InChi: | InChI=1S/C31H41N5O7/c1-31(2,3)43-30(42)35-22-10-7-15-36(29(22)41)24(16-19-11-12-19)27(39)34-23(17-21-13-14-32-26(21)38)25(37)28(40)33-18-20-8-5-4-6-9-20/h4-10,15,19,21,23-25,37H,11-14,16-18H2,1-3H3,(H,32,38)(H,33,40)(H,34,39)(H,35,42)/t21-,23-,24-,25+/m0/s1 | 別名: | (S,S,S)-13b | 定義日: | 2020-02-17 | 最終更新日: | 2023-08-13 | 公開日: | 2020-03-04 | 識別子(ID): | ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate |
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![USF USF](https://data.pdbj.org/pdbjplus/data/cc/svg/USF.svg) | USF | 表記: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one | 組成式: | C27 H29 F N8 O2 | SMILES: | CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O | InChi: | InChI=1S/C27H29FN8O2/c1-14(2)35-6-4-17-10-22(34-36(17)13-23(35)37)33-21-9-16-8-18(24(28)25(29)20(16)12-31-21)19-11-32-27-26(15(19)3)30-5-7-38-27/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,31,33,34) | 別名: | 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | 定義日: | 2023-02-10 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one |
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