![Q4Y Q4Y](https://data.pdbj.org/pdbjplus/data/cc/svg/Q4Y.svg) | Q4Y | 表記: | (4S,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid | 組成式: | C30 H35 Cl N2 O5 | SMILES: | C2CCc1c(ccc(c1)Cl)C23CN5c4c(OC3)ccc(c4)C(CC(N(CC=CCCCC5)C)=O)(C(O)=O)O | InChi: | InChI=1S/C30H35ClN2O5/c1-32-14-5-3-2-4-6-15-33-19-29(13-7-8-21-16-23(31)10-11-24(21)29)20-38-26-12-9-22(17-25(26)33)30(37,28(35)36)18-27(32)34/h3,5,9-12,16-17,37H,2,4,6-8,13-15,18-20H2,1H3,(H,35,36)/b5-3+/t29-,30+/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,11E,17R)-6'-chloro-17-hydroxy-14-methyl-15-oxo-3',4',8,9,10,13,14,15,16,17-decahydro-2'H,3H,5H,7H-spiro[1,18-(ethanediylidene)[1,4]oxazepino[4,3-a][1,8]diazacyclopentadecine-4,1'-naphthalene]-17-carboxylic acid |
|
![Q9J Q9J](https://data.pdbj.org/pdbjplus/data/cc/svg/Q9J.svg) | Q9J | 表記: | (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide | 組成式: | C17 H17 N5 O2 S | SMILES: | C5C4Cn3c(c(C(N)=O)c(c2cc1c(scn1)cc2)n3)NC(C4)C5O | InChi: | InChI=1S/C17H17N5O2S/c18-16(24)14-15(9-1-2-13-11(5-9)19-7-25-13)21-22-6-8-3-10(12(23)4-8)20-17(14)22/h1-2,5,7-8,10,12,20,23H,3-4,6H2,(H2,18,24)/t8-,10+,12+/m1/s1 | 定義日: | 2019-10-07 | 最終更新日: | 2019-11-29 | 公開日: | 2019-12-04 | 識別子(ID): | (5S,6S,8R)-2-(1,3-benzothiazol-5-yl)-6-hydroxy-4,5,6,7,8,9-hexahydro-5,8-methanopyrazolo[1,5-a][1,3]diazocine-3-carboxamide |
|
![4FQ 4FQ](https://data.pdbj.org/pdbjplus/data/cc/svg/4FQ.svg) | 4FQ | 表記: | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid | 組成式: | C28 H25 N5 O8 S2 | SMILES: | CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)N=Nc5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O | InChi: | InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+ | 定義日: | 2015-03-17 | 最終更新日: | 2019-11-22 | 公開日: | 2019-11-27 | 識別子(ID): | 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid |
|
![H7B H7B](https://data.pdbj.org/pdbjplus/data/cc/svg/H7B.svg) | H7B | 表記: | 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone | 組成式: | C27 H31 Cl N6 O2 | SMILES: | COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1 | InChi: | InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1 | 定義日: | 2018-11-19 | 最終更新日: | 2019-11-22 | 公開日: | 2019-11-27 | 識別子(ID): | 2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-1-[4-(dimethylamino)piperidin-1-yl]ethanone |
|
![H7E H7E](https://data.pdbj.org/pdbjplus/data/cc/svg/H7E.svg) | H7E | 表記: | [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium | 組成式: | C34 H39 Cl N7 O2 | SMILES: | COc1ccc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(cc4)N5CCC(CC5)[N+](C)(C)C)N=C(c6ccc(Cl)cc6)c2c1 | InChi: | InChI=1S/C34H38ClN7O2/c1-22-38-39-34-30(21-32(43)36-25-10-12-26(13-11-25)40-18-16-27(17-19-40)42(2,3)4)37-33(23-6-8-24(35)9-7-23)29-20-28(44-5)14-15-31(29)41(22)34/h6-15,20,27,30H,16-19,21H2,1-5H3/p+1/t30-/m0/s1 | 定義日: | 2018-11-19 | 最終更新日: | 2019-11-22 | 公開日: | 2019-11-27 | 識別子(ID): | [1-[4-[2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]ethanoylamino]phenyl]piperidin-4-yl]-trimethyl-azanium |
|
![QL7 QL7](https://data.pdbj.org/pdbjplus/data/cc/svg/QL7.svg) | QL7 | 表記: | N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide | 組成式: | C24 H27 F N6 O4 | SMILES: | C(F)(C(C)(C)O)CN1Cc2c(C1=O)cc(c(c2)NC(=O)c3cnn4c3nccc4)N5CCOCC5 | InChi: | InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1 | 定義日: | 2019-11-13 | 最終更新日: | 2019-11-15 | 公開日: | 2019-11-20 | 識別子(ID): | N-{2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(morpholin-4-yl)-1-oxo-2,3-dihydro-1H-isoindol-5-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|
![GV7 GV7](https://data.pdbj.org/pdbjplus/data/cc/svg/GV7.svg) | GV7 | 表記: | 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol | 組成式: | C12 H11 N5 O | SMILES: | n12c(cc(C)nc1ncn2)Nc3ccc(O)cc3 | InChi: | InChI=1S/C12H11N5O/c1-8-6-11(17-12(15-8)13-7-14-17)16-9-2-4-10(18)5-3-9/h2-7,16,18H,1H3 | 定義日: | 2018-06-01 | 最終更新日: | 2019-11-12 | 公開日: | 2019-04-10 | 識別子(ID): | 4-[(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenol |
|
![NJS NJS](https://data.pdbj.org/pdbjplus/data/cc/svg/NJS.svg) | NJS | 表記: | Itaconyl coenzyme A | 組成式: | C26 H42 N7 O19 P3 S | SMILES: | C/C(C(=O)O)=C/C(=O)SCCNC(O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O | InChi: | InChI=1S/C26H42N7O19P3S/c1-13(25(39)40)8-16(35)56-7-6-28-15(34)4-5-29-23(38)20(37)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(36)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14-15,18-20,24,28,34,36-37H,4-7,9-10H2,1-3H3,(H,29,38)(H,39,40)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8-/t14-,15+,18-,19-,20+,24-/m1/s1 | 定義日: | 2019-05-14 | 最終更新日: | 2019-11-08 | 公開日: | 2019-11-13 | 識別子(ID): | 5'-O-[(S)-{[(S)-[(3R)-4-({(3S)-3-[(2-{[(2Z)-3-carboxybut-2-enoyl]sulfanyl}ethyl)amino]-3-hydroxypropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) |
|
![O5B O5B](https://data.pdbj.org/pdbjplus/data/cc/svg/O5B.svg) | O5B | 表記: | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | 組成式: | C29 H27 F8 N O5 S | SMILES: | C2CN(C(=O)C1CCC(CC1)C(O)=O)C3CCc5cc(C(C(F)(F)F)(F)C(F)(F)F)ccc5C23S(c4ccc(cc4)F)(=O)=O | InChi: | InChI=1S/C29H27F8NO5S/c30-20-7-9-21(10-8-20)44(42,43)26-13-14-38(24(39)16-1-3-17(4-2-16)25(40)41)23(26)12-5-18-15-19(6-11-22(18)26)27(31,28(32,33)34)29(35,36)37/h6-11,15-17,23H,1-5,12-14H2,(H,40,41)/t16-,17-,23-,26-/m1/s1 | 定義日: | 2019-08-20 | 最終更新日: | 2019-11-01 | 公開日: | 2019-11-06 | 識別子(ID): | trans-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
|
![CTU CTU](https://data.pdbj.org/pdbjplus/data/cc/svg/CTU.svg) | CTU | 表記: | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one | 組成式: | C29 H22 Cl F N4 O3 | SMILES: | CC(C1=NOC(=O)N1)=C2c3ccc(Cc4n5cccc(Cl)c5nc4C6CC6)cc3COc7cc(F)ccc27 | InChi: | InChI=1S/C29H22ClFN4O3/c1-15(27-33-29(36)38-34-27)25-20-8-4-16(11-18(20)14-37-24-13-19(31)7-9-21(24)25)12-23-26(17-5-6-17)32-28-22(30)3-2-10-35(23)28/h2-4,7-11,13,17H,5-6,12,14H2,1H3,(H,33,34,36)/b25-15+ | 定義日: | 2019-05-15 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 | 識別子(ID): | 3-[(1~{E})-1-[8-[(8-chloranyl-2-cyclopropyl-imidazo[1,2-a]pyridin-3-yl)methyl]-3-fluoranyl-6~{H}-benzo[c][1]benzoxepin-11-ylidene]ethyl]-4~{H}-1,2,4-oxadiazol-5-one |
|
![CWO CWO](https://data.pdbj.org/pdbjplus/data/cc/svg/CWO.svg) | CWO | 表記: | Co(II)-substituted Wells-Dawson | 組成式: | Co H2 O61 P2 W17 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Co]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6 | InChi: | InChI=1S/Co.2HO4P.17H2O.36O.17W/c | 定義日: | 2018-10-19 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 |
|
![GXW GXW](https://data.pdbj.org/pdbjplus/data/cc/svg/GXW.svg) | GXW | 表記: | Cu(II)-substituted Wells-Dawson | 組成式: | Cu H2 O61 P2 W17 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[W]78O[Cu]9%10O[W]%11%12O[W]%13%14O[W]%15%16O[W]1(O9)(O%11)O[W](O7)(O4)O[W]%17%18(O[PH]%19%20O[W]%21%22%23O[W]%24(O5)O[W](O2)(O%10)(O8)O[W](O3)(O%12)(O%24)O[W](O%19)(O%13)(O%21)O[W]%25%26(O%22)O[W]%27(O%14)(O%15)O[W](O[W](O6)(O%17)O%23)(O%18)(O%25)[O]%20%26%27)O%16 | InChi: | InChI=1S/Cu.2HO4P.17H2O.36O.17W/c | 定義日: | 2018-10-19 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 |
|
![GXZ GXZ](https://data.pdbj.org/pdbjplus/data/cc/svg/GXZ.svg) | GXZ | 表記: | Ni(II)-substituted Wells-Dawson | 組成式: | H2 Ni O61 P2 W17 | SMILES: | O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23O[W]456O[Ni]78O[W]9%10O[W]%11%12O[W](O2)(O7)(O[W]%13%14O[W]%15(O4)O[W]%16%17%18O[PH]%19%20O[W]%21(O%11)(O%13)O[W]%22%23(O%19)O[W](O[W]%24(O[W](O[W]1(O8)(O9)O%24)(O5)O%16)O[W](O3)(O%10)(O%12)O%22)(O%17)O[W]%25%26(O%18)O[W]%27(O%15)(O%14)O[W](O%21)(O%23)(O%25)[O]%20%26%27)O6 | InChi: | InChI=1S/Ni.2HO4P.17H2O.36O.17W/c | 定義日: | 2018-10-19 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 |
|
![Q0J Q0J](https://data.pdbj.org/pdbjplus/data/cc/svg/Q0J.svg) | Q0J | 表記: | 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine | 組成式: | C19 H14 F N3 | SMILES: | c1c(C)ccc2n1nc(c2c3ccncc3)c4ccc(cc4)F | InChi: | InChI=1S/C19H14FN3/c1-13-2-7-17-18(14-8-10-21-11-9-14)19(22-23(17)12-13)15-3-5-16(20)6-4-15/h2-12H,1H3 | 定義日: | 2019-09-01 | 最終更新日: | 2019-10-25 | 公開日: | 2019-10-30 | 識別子(ID): | 2-(4-fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine |
|
![KUJ KUJ](https://data.pdbj.org/pdbjplus/data/cc/svg/KUJ.svg) | KUJ | 表記: | (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione | 組成式: | C35 H54 O8 | SMILES: | C(C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O | InChi: | InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1 | 定義日: | 2019-01-16 | 最終更新日: | 2019-10-18 | 公開日: | 2019-10-23 | 識別子(ID): | (3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione |
|
![GYW GYW](https://data.pdbj.org/pdbjplus/data/cc/svg/GYW.svg) | GYW | 表記: | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile | 組成式: | C20 H19 N7 O3 | SMILES: | OCCN1C(=O)N(C2CCOCC2)c3nc(ncc13)c4cnc5ccc(cn45)C#N | InChi: | InChI=1S/C20H19N7O3/c21-9-13-1-2-17-22-10-15(26(17)12-13)18-23-11-16-19(24-18)27(14-3-7-30-8-4-14)20(29)25(16)5-6-28/h1-2,10-12,14,28H,3-8H2 | 定義日: | 2018-10-24 | 最終更新日: | 2019-10-18 | 公開日: | 2019-10-23 | 識別子(ID): | 3-[7-(2-hydroxyethyl)-9-(oxan-4-yl)-8-oxidanylidene-purin-2-yl]imidazo[1,2-a]pyridine-6-carbonitrile |
|
![BI7 BI7](https://data.pdbj.org/pdbjplus/data/cc/svg/BI7.svg) | BI7 | 表記: | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium | 組成式: | C22 H28 Cl N4 O3 S | SMILES: | C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5 | InChi: | InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1 | 定義日: | 2008-08-28 | 最終更新日: | 2019-10-18 | 識別子(ID): | 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium |
|
![JX4 JX4](https://data.pdbj.org/pdbjplus/data/cc/svg/JX4.svg) | JX4 | 表記: | 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine | 組成式: | C21 H23 N7 O | SMILES: | c1c(c(OC)cc2ncc(n12)c3nc(ccc3)NC4CNCC4)c5cn(C)nc5 | InChi: | InChI=1S/C21H23N7O/c1-27-12-14(9-24-27)16-13-28-18(11-23-21(28)8-19(16)29-2)17-4-3-5-20(26-17)25-15-6-7-22-10-15/h3-5,8-9,11-13,15,22H,6-7,10H2,1-2H3,(H,25,26)/t15-/m1/s1 | 定義日: | 2018-10-05 | 最終更新日: | 2019-10-11 | 公開日: | 2019-10-16 | 識別子(ID): | 6-[7-methoxy-6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-[(3R)-pyrrolidin-3-yl]pyridin-2-amine |
|
![ZWP ZWP](https://data.pdbj.org/pdbjplus/data/cc/svg/ZWP.svg) | ZWP | 表記: | 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate | 組成式: | C21 H21 N3 O | SMILES: | c1cccc4c1c(Cc2c[n+]3c(c(n2)[O-])CC=C3)c(C(C)(C)C=C)n4 | InChi: | InChI=1S/C21H21N3O/c1-4-21(2,3)19-16(15-8-5-6-9-17(15)23-19)12-14-13-24-11-7-10-18(24)20(25)22-14/h4-9,11,13,23H,1,10,12H2,2-3H3 | 定義日: | 2019-01-12 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | 3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-8H-pyrrolo[1,2-a]pyrazin-5-ium-1-olate |
|
![YTW YTW](https://data.pdbj.org/pdbjplus/data/cc/svg/YTW.svg) | YTW | 表記: | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol | 組成式: | C7 H13 N O7 S | SMILES: | OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[S](=O)(=O)O[CH]12 | InChi: | InChI=1S/C7H13NO7S/c9-1-2-4(10)6(12)5(11)3-7(2)15-16(13,14)8-3/h2-12H,1H2/t2-,3-,4+,5+,6+,7+/m1/s1 | 定義日: | 2018-11-30 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | (3~{a}~{R},4~{S},5~{S},6~{S},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydro-3~{H}-benzo[d][1,2,3]oxathiazole-4,5,6-triol |
|
![LCJ LCJ](https://data.pdbj.org/pdbjplus/data/cc/svg/LCJ.svg) | LCJ | 表記: | 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide | 組成式: | C16 H14 F I N4 O3 | SMILES: | c1(c(C(=O)NOCCO)ccc2n1cnc2)Nc3c(F)cc(cc3)I | InChi: | InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24) | 定義日: | 2019-02-19 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide |
|
![OOJ OOJ](https://data.pdbj.org/pdbjplus/data/cc/svg/OOJ.svg) | OOJ | 表記: | N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea | 組成式: | C20 H15 F3 N6 O2 S2 | SMILES: | C(F)(F)(c4cc(NC(Nc3nnc(SCC=2N=C1C=CC(C)=CN1C(=O)C=2)s3)=O)ccc4)F | InChi: | InChI=1S/C20H15F3N6O2S2/c1-11-5-6-15-24-14(8-16(30)29(15)9-11)10-32-19-28-27-18(33-19)26-17(31)25-13-4-2-3-12(7-13)20(21,22)23/h2-9H,10H2,1H3,(H2,25,26,27,31) | 定義日: | 2019-07-02 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | N-(5-{[(7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]urea |
|
![DZ6 DZ6](https://data.pdbj.org/pdbjplus/data/cc/svg/DZ6.svg) | DZ6 | 表記: | 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide | 組成式: | C36 H37 N7 O | SMILES: | CC(C)c1cc(NC(=O)c2cccc(C#Cc3cnc4cnc(cn34)c5ccc(N)cc5)c2C)cc(c1)N6CCN(C)CC6 | InChi: | InChI=1S/C36H37N7O/c1-24(2)28-18-30(20-32(19-28)42-16-14-41(4)15-17-42)40-36(44)33-7-5-6-26(25(33)3)10-13-31-21-39-35-22-38-34(23-43(31)35)27-8-11-29(37)12-9-27/h5-9,11-12,18-24H,14-17,37H2,1-4H3,(H,40,44) | 定義日: | 2019-09-26 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | 3-[2-[6-(4-aminophenyl)imidazo[1,2-a]pyrazin-3-yl]ethynyl]-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-propan-2-yl-phenyl]benzamide |
|
![DZC DZC](https://data.pdbj.org/pdbjplus/data/cc/svg/DZC.svg) | DZC | 表記: | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide | 組成式: | C28 H25 F3 N6 O | SMILES: | CN1CCN(CC1)c2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3C)cc(c2)C(F)(F)F | InChi: | InChI=1S/C28H25F3N6O/c1-19-20(6-7-23-17-33-26-18-32-8-9-37(23)26)4-3-5-25(19)27(38)34-22-14-21(28(29,30)31)15-24(16-22)36-12-10-35(2)11-13-36/h3-5,8-9,14-18H,10-13H2,1-2H3,(H,34,38) | 定義日: | 2019-09-26 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | 3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methyl-~{N}-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide |
|
![ODJ ODJ](https://data.pdbj.org/pdbjplus/data/cc/svg/ODJ.svg) | ODJ | 表記: | N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide | 組成式: | C25 H22 N6 O3 | SMILES: | c4cc5c(C(Nc3ccc(NC(c2c1ccc(cn1nc2)OC)=O)c(C)c3)=O)nn(C)c5cc4 | InChi: | InChI=1S/C25H22N6O3/c1-15-12-16(27-25(33)23-18-6-4-5-7-21(18)30(2)29-23)8-10-20(15)28-24(32)19-13-26-31-14-17(34-3)9-11-22(19)31/h4-14H,1-3H3,(H,27,33)(H,28,32) | 定義日: | 2019-06-21 | 最終更新日: | 2019-10-04 | 公開日: | 2019-10-09 | 識別子(ID): | N-{4-[(6-methoxypyrazolo[1,5-a]pyridine-3-carbonyl)amino]-3-methylphenyl}-1-methyl-1H-indazole-3-carboxamide |
|