![CQI CQI](https://data.pdbj.org/pdbjplus/data/cc/svg/CQI.svg) | CQI | 表記: | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-3-butanoyloxy-2-heptanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | 組成式: | C32 H60 O12 S | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCC | InChi: | InChI=1S/C32H60O12S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-20-27(33)41-22-25(43-28(34)21-18-8-6-4-2)23-42-32-31(37)30(36)29(35)26(44-32)24-45(38,39)40/h25-26,29-32,35-37H,3-24H2,1-2H3,(H,38,39,40)/t25-,26-,29-,30+,31-,32+/m1/s1 | 別名: | sulfoquinovosyl diacylglycerol | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-13 | 識別子(ID): | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[(2~{S})-2-heptanoyloxy-3-hexadecanoyloxy-propoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
|
![D1O D1O](https://data.pdbj.org/pdbjplus/data/cc/svg/D1O.svg) | D1O | 表記: | tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II) | 組成式: | C6 H14 O8 Rh2 | SMILES: | C[CH]1O[Rh]23(O)O[CH](C)O[Rh]2(O)(O1)O[CH](C)O3 | InChi: | InChI=1S/3C2H4O2.2H2O.2Rh/c3*1-2(3)4 | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-06-08 | 識別子(ID): | 3,7,10-trimethyl-1,5-bis(oxidanyl)-2,4,6,8,9,11-hexaoxa-1$l^{5},5$l^{5}-dirhodatricyclo[3.3.3.0^{1,5}]undecane |
|
![D3I D3I](https://data.pdbj.org/pdbjplus/data/cc/svg/D3I.svg) | D3I | 表記: | octaaqua-dirhodium (II, II) fragment | 組成式: | H2 O2 Rh2 | SMILES: | O[Rh](O)[Rh] | InChi: | InChI=1S/2H2O.2Rh/h2*1H2 | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-06-08 | 識別子(ID): | bis(oxidanyl)-rhodio-rhodium |
|
![D5A D5A](https://data.pdbj.org/pdbjplus/data/cc/svg/D5A.svg) | D5A | 表記: | trans-mi2-acetato-(O, O')-N-imidazyl-pentaaqua-dirhodium(II, II) | 組成式: | C5 H11 N2 O7 Rh2 | SMILES: | CC(=O)O[Rh](O)(O)n1ccnc1.O[Rh](O)O | InChi: | InChI=1S/C3H3N2.C2H4O2.5H2O.2Rh/c1-2-5-3-4-1 | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-06-08 | 識別子(ID): | 1-[5-methyl-2,2,3,3,3-pentakis(oxidanyl)-1,4$l^{3}-dioxa-2$l^{5},3$l^{5}-dirhodacyclopent-4-en-2-yl]imidazole |
|
![D5P D5P](https://data.pdbj.org/pdbjplus/data/cc/svg/D5P.svg) | D5P | 表記: | 5-(2-amino-1-ethyl)thio-3-cyclobutyl-7-[4-(pyrazol-1-yl)benzyl]amino-1(2)H-pyrazolo[4,3-d]pyrimidine | 組成式: | C21 H24 N8 S | SMILES: | NCCSc1nc(NCc2ccc(cc2)n3cccn3)c4[nH]nc(C5CCC5)c4n1 | InChi: | InChI=1S/C21H24N8S/c22-9-12-30-21-25-18-17(15-3-1-4-15)27-28-19(18)20(26-21)23-13-14-5-7-16(8-6-14)29-11-2-10-24-29/h2,5-8,10-11,15H,1,3-4,9,12-13,22H2,(H,27,28)(H,23,25,26) | 別名: | 5-(2-azanylethylsulfanyl)-3-cyclobutyl-N-[(4-pyrazol-1-ylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-amine | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-07-06 | 識別子(ID): | 5-(2-azanylethylsulfanyl)-3-cyclobutyl-~{N}-[(4-pyrazol-1-ylphenyl)methyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
|
![D6B D6B](https://data.pdbj.org/pdbjplus/data/cc/svg/D6B.svg) | D6B | 表記: | methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate | 組成式: | C14 H17 N3 O4 S2 | SMILES: | COC(=O)CCN(c1scc(C)n1)c2ccc(cc2)[S](N)(=O)=O | InChi: | InChI=1S/C14H17N3O4S2/c1-10-9-22-14(16-10)17(8-7-13(18)21-2)11-3-5-12(6-4-11)23(15,19)20/h3-6,9H,7-8H2,1-2H3,(H2,15,19,20) | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-04 | 識別子(ID): | methyl 3-[(4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoate |
|
![D85 D85](https://data.pdbj.org/pdbjplus/data/cc/svg/D85.svg) | D85 | 表記: | 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid | 組成式: | C18 H15 Cl2 N3 O4 S2 | SMILES: | N[S](=O)(=O)c1ccc(cc1)N(CCC(O)=O)c2sc(Cl)c(n2)c3ccc(Cl)cc3 | InChi: | InChI=1S/C18H15Cl2N3O4S2/c19-12-3-1-11(2-4-12)16-17(20)28-18(22-16)23(10-9-15(24)25)13-5-7-14(8-6-13)29(21,26)27/h1-8H,9-10H2,(H,24,25)(H2,21,26,27) | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-04 | 識別子(ID): | 3-[[5-chloranyl-4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(4-sulfamoylphenyl)amino]propanoic acid |
|
![D9I D9I](https://data.pdbj.org/pdbjplus/data/cc/svg/D9I.svg) | D9I | 表記: | 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid | 組成式: | C16 H19 N3 O6 S2 | SMILES: | CCOC(=O)c1sc(nc1C)N(CCC(O)=O)c2ccc(cc2)[S](N)(=O)=O | InChi: | InChI=1S/C16H19N3O6S2/c1-3-25-15(22)14-10(2)18-16(26-14)19(9-8-13(20)21)11-4-6-12(7-5-11)27(17,23)24/h4-7H,3,8-9H2,1-2H3,(H,20,21)(H2,17,23,24) | 定義日: | 2021-12-14 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-04 | 識別子(ID): | 3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)-(4-sulfamoylphenyl)amino]propanoic acid |
|
![DJ8 DJ8](https://data.pdbj.org/pdbjplus/data/cc/svg/DJ8.svg) | DJ8 | 表記: | 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea | 組成式: | C25 H25 Cl N6 O3 | SMILES: | Cc1cc(Cl)ccc1CNC(=O)Nc2ccc3cc2OCCOCCNc4ccn5ncc3c5n4 | InChi: | InChI=1S/C25H25ClN6O3/c1-16-12-19(26)4-2-18(16)14-28-25(33)30-21-5-3-17-13-22(21)35-11-10-34-9-7-27-23-6-8-32-24(31-23)20(17)15-29-32/h2-6,8,12-13,15H,7,9-11,14H2,1H3,(H,27,31)(H2,28,30,33) | 定義日: | 2021-12-15 | 最終更新日: | 2022-08-22 | 公開日: | 2022-01-26 | 識別子(ID): | 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea |
|
![DKE DKE](https://data.pdbj.org/pdbjplus/data/cc/svg/DKE.svg) | DKE | 表記: | FcMaytansine | 組成式: | C59 H64 Cl N6 O15 | SMILES: | CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)CCCCc3cn(CCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)[CH2]=C6Oc7cc(O)ccc57)nn3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9 | InChi: | InChI=1S/C59H64ClN6O15/c1-32-11-9-13-48(77-6)59(75)30-47(79-57(74)62-59)33(2)54-58(3,81-54)49(29-50(69)65(4)43-24-34(23-32)25-46(76-5)53(43)60)80-51(70)14-8-7-12-36-31-66(64-63-36)22-10-21-61-55(71)35-15-18-39(56(72)73)42(26-35)52-40-19-16-37(67)27-44(40)78-45-28-38(68)17-20-41(45)52/h9,11,13,15-20,24-27,31,33,47-49,54,67,75H,7-8,10,12,14,21-23,28-30H2,1-6H3,(H,61,71)(H,62,74)(H,72,73)/b13-9+,32-11+/t33-,47+,48-,49+,54+,58+,59+/m1/s1 | 定義日: | 2018-01-22 | 最終更新日: | 2022-08-22 | 公開日: | 2018-05-30 |
|
![I0F I0F](https://data.pdbj.org/pdbjplus/data/cc/svg/I0F.svg) | I0F | 表記: | 2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide | 組成式: | C18 H23 N3 O6 | SMILES: | CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O | InChi: | InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-03-02 | 識別子(ID): | (~{E})-2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]prop-2-enamide |
|
![I0J I0J](https://data.pdbj.org/pdbjplus/data/cc/svg/I0J.svg) | I0J | 表記: | 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one | 組成式: | C24 H29 N3 O2 | SMILES: | NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4 | InChi: | InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-06-29 | 識別子(ID): | 2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one |
|
![I0M I0M](https://data.pdbj.org/pdbjplus/data/cc/svg/I0M.svg) | I0M | 表記: | 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid | 組成式: | C27 H32 Cl2 N6 O4 | SMILES: | C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 | InChi: | InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-13 | 識別子(ID): | 2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid |
|
![I0Q I0Q](https://data.pdbj.org/pdbjplus/data/cc/svg/I0Q.svg) | I0Q | 表記: | (2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate | 組成式: | C33 H42 Cl2 N7 O4 | SMILES: | C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O | InChi: | InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-20 | 識別子(ID): | (2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate |
|
![I0T I0T](https://data.pdbj.org/pdbjplus/data/cc/svg/I0T.svg) | I0T | 表記: | N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide | 組成式: | C32 H42 Cl2 N6 O3 | SMILES: | COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2 | InChi: | InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-20 | 識別子(ID): | ~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide |
|
![I0W I0W](https://data.pdbj.org/pdbjplus/data/cc/svg/I0W.svg) | I0W | 表記: | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate | 組成式: | C32 H39 Cl2 N6 O4 | SMILES: | CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5 | InChi: | InChI=1S/C32H38Cl2N6O4/c1-22(41)35-19-23-4-7-39(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)37-31(15-24)44-28-2-3-30(36-20-28)40-12-10-38(11-13-40)9-6-32(42)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H,35,41)(H,42,43)/p+1 | 定義日: | 2022-02-08 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-20 | 識別子(ID): | 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate |
|
![DO7 DO7](https://data.pdbj.org/pdbjplus/data/cc/svg/DO7.svg) | DO7 | 表記: | [(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid | 組成式: | C7 H14 O8 S | SMILES: | CO[CH]1O[CH](C[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C7H14O8S/c1-14-7-6(10)5(9)4(8)3(15-7)2-16(11,12)13/h3-10H,2H2,1H3,(H,11,12,13)/t3-,4-,5+,6-,7+/m1/s1 | 別名: | Methylsulfoquinovoside | 定義日: | 2021-12-15 | 最終更新日: | 2022-08-22 | 公開日: | 2022-04-13 | 識別子(ID): | [(2~{S},3~{S},4~{S},5~{R},6~{S})-6-methoxy-3,4,5-tris(oxidanyl)oxan-2-yl]methanesulfonic acid |
|
![JIK JIK](https://data.pdbj.org/pdbjplus/data/cc/svg/JIK.svg) | JIK | 表記: | 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid | 組成式: | C12 H13 N3 O2 | SMILES: | OC(=O)c1cnc2n(ncc2c1)C3CCCC3 | InChi: | InChI=1S/C12H13N3O2/c16-12(17)9-5-8-7-14-15(11(8)13-6-9)10-3-1-2-4-10/h5-7,10H,1-4H2,(H,16,17) | 定義日: | 2022-04-27 | 最終更新日: | 2022-08-22 | 公開日: | 2022-07-13 | 識別子(ID): | 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid |
|
![JIT JIT](https://data.pdbj.org/pdbjplus/data/cc/svg/JIT.svg) | JIT | 表記: | beta-D-manno-configured cyclophellitol aziridine | 組成式: | C7 H13 N O4 | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12 | InChi: | InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3+,4+,5+,6+,7-/m0/s1 | 定義日: | 2022-04-28 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-18 | 識別子(ID): | (1~{R},2~{R},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol |
|
![JIW JIW](https://data.pdbj.org/pdbjplus/data/cc/svg/JIW.svg) | JIW | 表記: | beta-D-manno-configured cyclophellitol aziridine, reacted form | 組成式: | C7 H15 N O5 | SMILES: | N[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1CO | InChi: | InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4+,5-,6-,7+/m0/s1 | 別名: | (1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol | 定義日: | 2022-04-28 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-18 | 識別子(ID): | (1~{R},2~{S},3~{R},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol |
|
![JJU JJU](https://data.pdbj.org/pdbjplus/data/cc/svg/JJU.svg) | JJU | 表記: | 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid | 組成式: | C18 H12 F3 N3 O2 | SMILES: | Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O | InChi: | InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26) | 定義日: | 2022-04-29 | 最終更新日: | 2022-08-22 | 公開日: | 2022-07-13 | 識別子(ID): | 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid |
|
![JLL JLL](https://data.pdbj.org/pdbjplus/data/cc/svg/JLL.svg) | JLL | 表記: | (2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid | 組成式: | C48 H60 N12 O12 S4 | SMILES: | O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(=C[CH]9N[CH]3C=C9)C=C8)C=C5 | InChi: | InChI=1S/C48H60N12O12S4/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44/h9-18,25,31,35-40,43-44,51,54H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72)/b27-17-,28-18-,32-29-,34-30-/t25-,31+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1 | 別名: | Iron-Porphyrin | 定義日: | 2022-05-05 | 最終更新日: | 2022-08-22 | 公開日: | 2022-07-13 | 識別子(ID): | (2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(1~{R},4~{S},5~{Z},10~{Z},14~{Z},19~{Z})-15-[[[(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid |
|
![DVF DVF](https://data.pdbj.org/pdbjplus/data/cc/svg/DVF.svg) | DVF | 表記: | 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine | 組成式: | C22 H23 N5 | SMILES: | CC(C)c1ccccc1c2nc(NCc3ccccn3)c4n(C)ccc4n2 | InChi: | InChI=1S/C22H23N5/c1-15(2)17-9-4-5-10-18(17)21-25-19-11-13-27(3)20(19)22(26-21)24-14-16-8-6-7-12-23-16/h4-13,15H,14H2,1-3H3,(H,24,25,26) | 定義日: | 2021-12-20 | 最終更新日: | 2022-08-22 | 公開日: | 2022-05-18 | 識別子(ID): | 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-amine |
|
![DX0 DX0](https://data.pdbj.org/pdbjplus/data/cc/svg/DX0.svg) | DX0 | 表記: | Steviolmonoside | 組成式: | C26 H40 O8 | SMILES: | C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)C(O)=O | InChi: | InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16-,17-,18-,19+,20-,21+,23+,24+,25+,26-/m0/s1 | 定義日: | 2019-09-17 | 最終更新日: | 2022-08-22 | 公開日: | 2019-11-20 |
|
![JPI JPI](https://data.pdbj.org/pdbjplus/data/cc/svg/JPI.svg) | JPI | 表記: | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol | 組成式: | C40 H80 O3 | SMILES: | C[CH](CCCC[CH](C)CCC[CH](C)CC[CH]1[CH](C)[CH](O)C[CH](O)C1(C)C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O | InChi: | InChI=1S/C40H80O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h30-38,41-43H,11-29H2,1-10H3/t30-,31+,32-,33-,34-,35+,36+,37-,38-/m0/s1 | 定義日: | 2022-05-06 | 最終更新日: | 2022-08-22 | 公開日: | 2022-07-13 | 識別子(ID): | (3~{S},5~{R},6~{R})-5-[(3~{S},7~{R},12~{S},16~{S},20~{S})-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosyl]-4,4,6-trimethyl-cyclohexane-1,3-diol |
|