![TIX TIX](https://data.pdbj.org/pdbjplus/data/cc/svg/TIX.svg) | TIX | 表記: | ailanthone | 組成式: | C20 H26 O7 | SMILES: | C[CH]1CC(=O)[CH](O)[C]2(C)[CH]1C[CH]3OC(=O)C[CH]4C(=C)[CH](O)[C]5(O)OC[C]34[CH]25 | InChi: | InChI=1S/C20H26O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8,10-11,13,15-17,23-25H,2,4-7H2,1,3H3/t8-,10+,11+,13-,15-,16-,17-,18-,19-,20+/m1/s1 | 定義日: | 2023-01-05 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 |
|
![TO9 TO9](https://data.pdbj.org/pdbjplus/data/cc/svg/TO9.svg) | TO9 | 表記: | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid | 組成式: | C9 H10 O5 | SMILES: | O[CH](Cc1ccc(O)c(O)c1)C(O)=O | InChi: | InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1 | 別名: | Danshensu | 定義日: | 2023-04-28 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid |
|
![978 978](https://data.pdbj.org/pdbjplus/data/cc/svg/978.svg) | 978 | 表記: | ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide | 組成式: | C19 H15 N3 O5 | SMILES: | Cc1cccc(c1)C(=O)Nc2ccc(NC(=O)c3oc(cc3)[N](=O)=O)cc2 | InChi: | InChI=1S/C19H15N3O5/c1-12-3-2-4-13(11-12)18(23)20-14-5-7-15(8-6-14)21-19(24)16-9-10-17(27-16)22(25)26/h2-11H,1H3,(H,20,23)(H,21,24) | 定義日: | 2023-07-14 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | ~{N}-[4-[(3-methylphenyl)carbonylamino]phenyl]-5-nitro-furan-2-carboxamide |
|
![LYY LYY](https://data.pdbj.org/pdbjplus/data/cc/svg/LYY.svg) | LYY | 表記: | 1,5-anhydro-D-arabinitol | 組成式: | C5 H10 O4 | SMILES: | OC1COCC(O)C1O | InChi: | InChI=1S/C5H10O4/c6-3-1-9-2-4(7)5(3)8/h3-8H,1-2H2/t3-,4-/m1/s1 | 定義日: | 2007-10-18 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | 1,5-anhydro-D-arabinitol |
|
![OR6 OR6](https://data.pdbj.org/pdbjplus/data/cc/svg/OR6.svg) | OR6 | 表記: | (2~{S})-2-butyl-3-methylidene-butanedioic acid | 組成式: | C9 H14 O4 | SMILES: | CCCC[CH](C(O)=O)C(=C)C(O)=O | InChi: | InChI=1S/C9H14O4/c1-3-4-5-7(9(12)13)6(2)8(10)11/h7H,2-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 | 定義日: | 2023-02-09 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | (2~{S})-2-butyl-3-methylidene-butanedioic acid |
|
![7Q6 7Q6](https://data.pdbj.org/pdbjplus/data/cc/svg/7Q6.svg) | 7Q6 | 表記: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate | 組成式: | C10 H16 N5 O12 P3 Se | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(=O)O[P](O)(O)=O)O3 | InChi: | InChI=1S/C10H16N5O12P3Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 | 定義日: | 2023-03-08 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] phosphono hydrogen phosphate |
|
![8EB 8EB](https://data.pdbj.org/pdbjplus/data/cc/svg/8EB.svg) | 8EB | 表記: | [[(2R,3S,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate | 組成式: | C10 H15 N5 O9 P2 Se | SMILES: | NC1=NC(=O)c2ncn([CH]3C[CH](O)[CH](CO[P]([SeH])(=O)O[P](O)(O)=O)O3)c2N1 | InChi: | InChI=1S/C10H15N5O9P2Se/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(23-6)2-22-26(21,27)24-25(18,19)20/h3-6,16H,1-2H2,(H,21,27)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,26+/m0/s1 | 定義日: | 2023-03-28 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | [[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-selanyl-phosphoryl] dihydrogen phosphate |
|
![QS0 QS0](https://data.pdbj.org/pdbjplus/data/cc/svg/QS0.svg) | QS0 | 表記: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | 組成式: | C24 H27 N7 O | SMILES: | COc1cc(ccc1Nc2nccc(n2)c3cn(C)c4cnccc34)N5CCN(C)CC5 | InChi: | InChI=1S/C24H27N7O/c1-29-10-12-31(13-11-29)17-4-5-21(23(14-17)32-3)28-24-26-9-7-20(27-24)19-16-30(2)22-15-25-8-6-18(19)22/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28) | 別名: | N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | 定義日: | 2022-11-14 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | ~{N}-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-methylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine |
|
![R6U R6U](https://data.pdbj.org/pdbjplus/data/cc/svg/R6U.svg) | R6U | 表記: | (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium | 組成式: | C5 H11 N2 O3 Ru | SMILES: | Cn1cc[n+](C)c1[Ru](O)(O)O | InChi: | InChI=1S/C5H8N2.3H2O.Ru/c1-6-3-4-7(2)5-6 | 定義日: | 2023-01-04 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | (1,3-dimethylimidazol-1-ium-2-yl)-tris(oxidanyl)ruthenium |
|
![R7O R7O](https://data.pdbj.org/pdbjplus/data/cc/svg/R7O.svg) | R7O | 表記: | Gossypin | 組成式: | C21 H20 O13 | SMILES: | OC[CH]1O[CH](Oc2c(O)cc(O)c3C(=O)C(=C(Oc23)c4ccc(O)c(O)c4)O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 | 別名: | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one | 定義日: | 2022-11-17 | 最終更新日: | 2024-01-05 | 公開日: | 2024-01-10 | 識別子(ID): | 2-[3,4-bis(oxidanyl)phenyl]-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5,7-tris(oxidanyl)chromen-4-one |
|
![9SZ 9SZ](https://data.pdbj.org/pdbjplus/data/cc/svg/9SZ.svg) | 9SZ | 表記: | (1R,5S,9S,16R,20R,24S,28S,35R)-3,22-Bis(dihydroxyphosphoryloxy)tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2(23),3,6,8(17),10,12,14,18,21,25,27(36),29,31,33,37-pentadecaene | 組成式: | C42 H32 O8 P2 | SMILES: | O[P](O)(=O)Oc1c2[CH]3C[CH](c4cc5[CH]6C[CH](c7ccccc67)c5cc34)c2c(O[P](O)(O)=O)c8[CH]9C[CH](c%10cc%11[CH]%12C[CH](c%13ccccc%12%13)c%11cc9%10)c18 | InChi: | InChI=1S/C42H32O8P2/c43-51(44,45)49-41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50-52(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36- | 定義日: | 2017-07-10 | 最終更新日: | 2024-01-03 | 公開日: | 2017-07-26 |
|
![KSB KSB](https://data.pdbj.org/pdbjplus/data/cc/svg/KSB.svg) | KSB | 表記: | lambda-[Ru(tap2-dppz-CN)]2+ | 組成式: | C39 H21 N13 Ru | SMILES: | N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1 | InChi: | InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16 | 別名: | Cyano-derivative of Ruthenium-dipyridophenazine | 定義日: | 2016-08-23 | 最終更新日: | 2024-01-03 | 公開日: | 2018-01-17 |
|
![QHL QHL](https://data.pdbj.org/pdbjplus/data/cc/svg/QHL.svg) | QHL | 表記: | delta-[Ru(tap2-dppz-CN)]2+ | 組成式: | C39 H21 N13 Ru | SMILES: | N#Cc1ccc2nc3c4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9ccnc%10ccc%11ncc[n+]7c%11c9%10)[n+]%12ccnc%13ccc%14ncc[n+]8c%14c%12%13)c3nc2c1 | InChi: | InChI=1S/C19H9N5.2C10H6N4.Ru/c20-10-11-5-6-14-15(9-11)24-19-13-4-2-8-22-17(13)16-12(18(19)23-14)3-1-7-21-16 | 別名: | Cyano-derivative of Ruthenium-dipyridophenazine | 定義日: | 2016-11-24 | 最終更新日: | 2024-01-03 | 公開日: | 2018-01-17 |
|
![V9E V9E](https://data.pdbj.org/pdbjplus/data/cc/svg/V9E.svg) | V9E | 表記: | 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine | 組成式: | C13 H12 Cl N5 S | SMILES: | Cn1cc(Cc2sccc2)c(n1)c3cc(Cl)nc(N)n3 | InChi: | InChI=1S/C13H12ClN5S/c1-19-7-8(5-9-3-2-4-20-9)12(18-19)10-6-11(14)17-13(15)16-10/h2-4,6-7H,5H2,1H3,(H2,15,16,17) | 定義日: | 2023-02-27 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | 4-chloranyl-6-[1-methyl-4-(thiophen-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-amine |
|
![VB6 VB6](https://data.pdbj.org/pdbjplus/data/cc/svg/VB6.svg) | VB6 | 表記: | Zosurabalpin | 組成式: | C43 H50 N8 O5 S | SMILES: | O=C(O)c1ccc(cc1)c1cccc2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12 | InChi: | InChI=1S/C43H50N8O5S/c1-51-37(23-30-25-47-34-12-3-2-10-32(30)34)40(53)49-26-33-31(27-16-18-28(19-17-27)43(55)56)11-6-15-38(33)57-41-29(9-8-22-46-41)24-48-35(14-7-21-45)39(52)50-36(42(51)54)13-4-5-20-44/h2-3,6,8-12,15-19,22,25,35-37,47-48H,4-5,7,13-14,20-21,23-24,26,44-45H2,1H3,(H,49,53)(H,50,52)(H,55,56)/t35-,36-,37-/m0/s1 | 別名: | 4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid | 定義日: | 2023-01-09 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | 4-{(7S,10S,13S)-10-(4-aminobutyl)-7-(3-aminopropyl)-13-[(1H-indol-3-yl)methyl]-12-methyl-8,11,14-trioxo-5,6,7,8,9,10,11,12,13,14,15,16-dodecahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecin-17-yl}benzoic acid |
|
![WPR WPR](https://data.pdbj.org/pdbjplus/data/cc/svg/WPR.svg) | WPR | 表記: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine | 組成式: | C20 H20 N6 | SMILES: | Cc1nn(CC2CC2)c(C)c1c3cncc(c3)c4ccnc5nc[nH]c45 | InChi: | InChI=1S/C20H20N6/c1-12-18(13(2)26(25-12)10-14-3-4-14)16-7-15(8-21-9-16)17-5-6-22-20-19(17)23-11-24-20/h5-9,11,14H,3-4,10H2,1-2H3,(H,22,23,24) | 定義日: | 2023-10-10 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine |
|
![X6Q X6Q](https://data.pdbj.org/pdbjplus/data/cc/svg/X6Q.svg) | X6Q | 表記: | (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid | 組成式: | C24 H21 N O7 | SMILES: | O=C(O)c1cc(cc(OCC(=O)NC)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O | InChi: | InChI=1S/C24H21NO7/c1-25-22(26)14-31-19-10-17(9-18(11-19)23(27)28)16-7-8-20(24(29)30)21(12-16)32-13-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,25,26)(H,27,28)(H,29,30) | 定義日: | 2023-06-02 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (1M)-3'-(benzyloxy)-5-[2-(methylamino)-2-oxoethoxy][1,1'-biphenyl]-3,4'-dicarboxylic acid |
|
![W8I W8I](https://data.pdbj.org/pdbjplus/data/cc/svg/W8I.svg) | W8I | 表記: | 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine | 組成式: | C19 H19 Cl2 N5 S | SMILES: | Clc1cccc(Sc2ccc3nc(cnc3n2)N2CCC(C)(N)CC2)c1Cl | InChi: | InChI=1S/C19H19Cl2N5S/c1-19(22)7-9-26(10-8-19)15-11-23-18-13(24-15)5-6-16(25-18)27-14-4-2-3-12(20)17(14)21/h2-6,11H,7-10,22H2,1H3 | 定義日: | 2023-09-27 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | 1-{6-[(2,3-dichlorophenyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-4-methylpiperidin-4-amine |
|
![WAB WAB](https://data.pdbj.org/pdbjplus/data/cc/svg/WAB.svg) | WAB | 表記: | (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine | 組成式: | C21 H24 Cl N7 O S | SMILES: | Nc1nccc(Sc2ccc3nc(cnc3n2)N2CCC3(CC2)COC(C)C3N)c1Cl | InChi: | InChI=1S/C21H24ClN7OS/c1-12-18(23)21(11-30-12)5-8-29(9-6-21)15-10-26-20-13(27-15)2-3-16(28-20)31-14-4-7-25-19(24)17(14)22/h2-4,7,10,12,18H,5-6,8-9,11,23H2,1H3,(H2,24,25)/t12-,18+/m0/s1 | 定義日: | 2023-09-28 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (3S,4S)-8-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl}-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine |
|
![Y75 Y75](https://data.pdbj.org/pdbjplus/data/cc/svg/Y75.svg) | Y75 | 表記: | (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione | 組成式: | C41 H49 Cl N10 O3 S | SMILES: | Nc1ccc(cn1)c1ccc(Cl)c2Sc3ncccc3CNC(CCCN)C(=O)NC(CCCCN)C(=O)N(C)C(Cc3c[NH]c4ccccc43)C(=O)NCc12 | InChi: | InChI=1S/C41H49ClN10O3S/c1-52-35(20-27-23-47-32-10-3-2-9-29(27)32)39(54)50-24-30-28(25-13-16-36(45)49-21-25)14-15-31(42)37(30)56-40-26(8-7-19-46-40)22-48-33(12-6-18-44)38(53)51-34(41(52)55)11-4-5-17-43/h2-3,7-10,13-16,19,21,23,33-35,47-48H,4-6,11-12,17-18,20,22,24,43-44H2,1H3,(H2,45,49)(H,50,54)(H,51,53)/t33-,34-,35-/m0/s1 | 定義日: | 2023-01-09 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (7S,10S,13S,17P)-10-(4-aminobutyl)-7-(3-aminopropyl)-17-(6-aminopyridin-3-yl)-20-chloro-13-[(1H-indol-3-yl)methyl]-12-methyl-6,7,9,10,12,13,15,16-octahydropyrido[2,3-b][1,5,8,11,14]benzothiatetraazacycloheptadecine-8,11,14(5H)-trione |
|
![ZWS ZWS](https://data.pdbj.org/pdbjplus/data/cc/svg/ZWS.svg) | ZWS | 表記: | [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid | 組成式: | C23 H29 N3 O7 | SMILES: | O=C(O)CN1C=C(C=CC1=O)N1C(=O)C(=CC=2CCN(CC1=2)C(=O)OCCOC)C(C)CC | InChi: | InChI=1S/C23H29N3O7/c1-4-15(2)18-11-16-7-8-24(23(31)33-10-9-32-3)13-19(16)26(22(18)30)17-5-6-20(27)25(12-17)14-21(28)29/h5-6,11-12,15H,4,7-10,13-14H2,1-3H3,(H,28,29)/t15-/m1/s1 | 定義日: | 2023-04-13 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | [(5P)-5-{3-[(2R)-butan-2-yl]-7-[(2-methoxyethoxy)carbonyl]-2-oxo-5,6,7,8-tetrahydro-1,7-naphthyridin-1(2H)-yl}-2-oxopyridin-1(2H)-yl]acetic acid |
|
![YUT YUT](https://data.pdbj.org/pdbjplus/data/cc/svg/YUT.svg) | YUT | 表記: | {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid | 組成式: | C7 H19 F2 O26 P7 | SMILES: | OP(=O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)C(F)(F)P(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | InChi: | InChI=1S/C7H19F2O26P7/c8-7(9,36(10,11)12)37(13,14)30-1-2(31-38(15,16)17)4(33-40(21,22)23)6(35-42(27,28)29)5(34-41(24,25)26)3(1)32-39(18,19)20/h1-6H,(H,13,14)(H2,10,11,12)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)/t1-,2-,3+,4+,5-,6+ | 定義日: | 2023-02-22 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | {difluoro[(R)-hydroxy{[(1s,2R,3S,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphoryl]methyl}phosphonic acid |
|
![YX9 YX9](https://data.pdbj.org/pdbjplus/data/cc/svg/YX9.svg) | YX9 | 表記: | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one | 組成式: | C21 H29 F2 N5 O2 | SMILES: | FC(F)(c1ccccc1)C(O)CCC1CCC(=O)N1CCCCCCc1nnn[NH]1 | InChi: | InChI=1S/C21H29F2N5O2/c22-21(23,16-8-4-3-5-9-16)18(29)13-11-17-12-14-20(30)28(17)15-7-2-1-6-10-19-24-26-27-25-19/h3-5,8-9,17-18,29H,1-2,6-7,10-15H2,(H,24,25,26,27)/t17-,18+/m0/s1 | 定義日: | 2023-03-02 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (5S)-5-[(3R)-4,4-difluoro-3-hydroxy-4-phenylbutyl]-1-[6-(1H-tetrazol-5-yl)hexyl]pyrrolidin-2-one |
|
![WIP WIP](https://data.pdbj.org/pdbjplus/data/cc/svg/WIP.svg) | WIP | 表記: | (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid | 組成式: | C21 H16 O6 | SMILES: | O=C(O)c1cc(cc(O)c1)c1cc(OCc2ccccc2)c(cc1)C(=O)O | InChi: | InChI=1S/C21H16O6/c22-17-9-15(8-16(10-17)20(23)24)14-6-7-18(21(25)26)19(11-14)27-12-13-4-2-1-3-5-13/h1-11,22H,12H2,(H,23,24)(H,25,26) | 定義日: | 2023-05-14 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (1M)-3'-(benzyloxy)-5-hydroxy[1,1'-biphenyl]-3,4'-dicarboxylic acid |
|
![WJR WJR](https://data.pdbj.org/pdbjplus/data/cc/svg/WJR.svg) | WJR | 表記: | (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid | 組成式: | C114 H199 N3 O54 P2 | SMILES: | CCCCCCCCCCCC(=O)O[CH](CCCCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CCCCCCC)OC(=O)C[CH](O)CCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](CCCCCCCC)OC(=O)CCCCCC)[CH](OC(=O)C[CH](O)CCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O[C]5(C[CH](O[CH]6O[CH]([CH](O)[CH](O)[CH]6NC(C)=O)C(O)=O)[CH](O)[CH](O5)[CH](O)CO)C(O)=O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O | InChi: | InChI=1S/C114H199N3O54P2/c1-9-16-23-29-32-33-35-40-47-54-85(131)157-73(52-45-39-34-30-24-17-10-2)59-88(134)163-103-91(117-83(129)58-72(51-43-37-27-20-13-5)158-86(132)55-70(123)49-42-36-26-19-12-4)106(154-66-80-94(137)102(162-87(133)56-69(122)48-41-22-15-7)90(108(160-80)171-173(151,152)153)116-82(128)57-71(50-44-38-31-25-18-11-3)156-84(130)53-46-28-21-14-6)161-81(101(103)170-172(148,149)150)67-155-112(109(142)143)62-79(165-113(110(144)145)60-74(124)92(135)97(166-113)75(125)63-118)100(99(168-112)77(127)65-120)169-114(111(146)147)61-78(93(136)98(167-114)76(126)64-119)159-107-89(115-68(8)121)95(138)96(139)104(164-107)105(140)141/h69-81,89-104,106-108,118-120,122-127,135-139H,9-67H2,1-8H3,(H,115,121)(H,116,128)(H,117,129)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H2,148,149,150)(H2,151,152,153)/t69-,70-,71-,72+,73+,74-,75-,76-,77-,78-,79-,80-,81-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104+,106-,107-,108-,112-,113-,114+/m1/s1 | 定義日: | 2023-10-05 | 最終更新日: | 2023-12-29 | 公開日: | 2024-01-03 | 識別子(ID): | (2~{R},4~{R},5~{R},6~{R})-2-[(2~{R},4~{R},5~{R},6~{R})-5-[(2~{S},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{R},5~{S},6~{S})-3-acetamido-6-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-5-oxidanyl-oxan-2-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-4-[(3~{S})-3-dodecanoyloxydodecanoyl]oxy-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-heptanoyloxyundecanoyl]amino]-3-oxidanyl-4-[(3~{R})-3-oxidanyloctanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-5-[[(3~{S})-3-[(3~{R})-3-oxidanyldecanoyl]oxydecanoyl]amino]-3-phosphonooxy-oxan-2-yl]methoxy]oxan-4-yl]oxy-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
|