![6Y5 6Y5](https://data.pdbj.org/pdbjplus/data/cc/svg/6Y5.svg) | 6Y5 | 表記: | 5-fluoranyl-2-oxidanylidene-pentanoic acid | 組成式: | C5 H7 F O3 | SMILES: | OC(=O)C(=O)CCCF | InChi: | InChI=1S/C5H7FO3/c6-3-1-2-4(7)5(8)9/h1-3H2,(H,8,9) | 定義日: | 2016-07-21 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | 5-fluoranyl-2-oxidanylidene-pentanoic acid |
|
![6YV 6YV](https://data.pdbj.org/pdbjplus/data/cc/svg/6YV.svg) | 6YV | 表記: | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid | 組成式: | C9 H9 B O4 | SMILES: | OB(O)c1ccccc1C=CC(O)=O | InChi: | InChI=1S/C9H9BO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6,13-14H,(H,11,12)/b6-5+ | 定義日: | 2016-07-27 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | (~{E})-3-[2-(dihydroxyboranyl)phenyl]prop-2-enoic acid |
|
![EA7 EA7](https://data.pdbj.org/pdbjplus/data/cc/svg/EA7.svg) | EA7 | 表記: | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one | 組成式: | C17 H15 F2 N5 O2 | SMILES: | C1(C)N(C)c2nc(ncc2N(CC#C)C1=O)Nc3cc(F)c(c(c3)F)O | InChi: | InChI=1S/C17H15F2N5O2/c1-4-5-24-13-8-20-17(22-15(13)23(3)9(2)16(24)26)21-10-6-11(18)14(25)12(19)7-10/h1,6-9,25H,5H2,2-3H3,(H,20,21,22)/t9-/m1/s1 | 定義日: | 2017-12-17 | 最終更新日: | 2018-02-16 | 公開日: | 2018-01-10 | 識別子(ID): | (7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one |
|
![EJ7 EJ7](https://data.pdbj.org/pdbjplus/data/cc/svg/EJ7.svg) | EJ7 | 表記: | N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide | 組成式: | C18 H18 F N5 O3 | SMILES: | c1(cc(c(cc1)F)C3(C)C2CC2OC(=N3)N)NC(=O)c4cnc(cn4)OC | InChi: | InChI=1S/C18H18FN5O3/c1-18(11-6-14(11)27-17(20)24-18)10-5-9(3-4-12(10)19)23-16(25)13-7-22-15(26-2)8-21-13/h3-5,7-8,11,14H,6H2,1-2H3,(H2,20,24)(H,23,25)/t11-,14+,18+/m0/s1 | 定義日: | 2018-01-12 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | N-{3-[(1R,5S,6R)-3-amino-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide |
|
![D48 D48](https://data.pdbj.org/pdbjplus/data/cc/svg/D48.svg) | D48 | 表記: | naphthalene-2,3-diol | 組成式: | C10 H8 O2 | SMILES: | Oc1cc2ccccc2cc1O | InChi: | InChI=1S/C10H8O2/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6,11-12H | 定義日: | 2017-12-18 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | naphthalene-2,3-diol |
|
![D8K D8K](https://data.pdbj.org/pdbjplus/data/cc/svg/D8K.svg) | D8K | 表記: | ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide | 組成式: | C27 H33 F N6 O7 | SMILES: | Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(=O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2=O | InChi: | InChI=1S/C27H33FN6O7/c1-15-11-20(33-41-15)25(38)32-21-13-29-27(40)22-3-2-10-34(22)23(36)9-8-18(14-35)30-24(37)19(31-26(21)39)12-16-4-6-17(28)7-5-16/h4-7,11,18-19,21-22,35H,2-3,8-10,12-14H2,1H3,(H,29,40)(H,30,37)(H,31,39)(H,32,38)/t18-,19-,21-,22+/m0/s1 | 定義日: | 2018-01-09 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | ~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide |
|
![AQ5 AQ5](https://data.pdbj.org/pdbjplus/data/cc/svg/AQ5.svg) | AQ5 | 表記: | (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane | 組成式: | C20 H24 N6 | SMILES: | C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5ccncn5)c34)NC1 | InChi: | InChI=1S/C20H24N6/c1-2-8-25-20(6-1)7-3-11-26(13-20)17-5-10-22-19-18(17)15(12-23-19)16-4-9-21-14-24-16/h4-5,9-10,12,14,25H,1-3,6-8,11,13H2,(H,22,23)/t20-/m0/s1 | 定義日: | 2017-08-22 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | (6~{S})-8-(3-pyrimidin-4-yl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,8-diazaspiro[5.5]undecane |
|
![AQE AQE](https://data.pdbj.org/pdbjplus/data/cc/svg/AQE.svg) | AQE | 表記: | 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole | 組成式: | C19 H23 N5 S | SMILES: | C1CC[C]2(CCCN(C2)c3ccnc4[nH]cc(c5sccn5)c34)NC1 | InChi: | InChI=1S/C19H23N5S/c1-2-7-23-19(5-1)6-3-10-24(13-19)15-4-8-20-17-16(15)14(12-22-17)18-21-9-11-25-18/h4,8-9,11-12,23H,1-3,5-7,10,13H2,(H,20,22)/t19-/m0/s1 | 定義日: | 2017-08-22 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | 2-[4-[(6~{S})-1,8-diazaspiro[5.5]undecan-8-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole |
|
![B0I B0I](https://data.pdbj.org/pdbjplus/data/cc/svg/B0I.svg) | B0I | 表記: | 3,3'-dimethyl-1,1'-biphenyl | 組成式: | C14 H14 | SMILES: | Cc2cc(c1cc(C)ccc1)ccc2 | InChi: | InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3 | 定義日: | 2017-08-15 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | 3,3'-dimethyl-1,1'-biphenyl |
|
![DKM DKM](https://data.pdbj.org/pdbjplus/data/cc/svg/DKM.svg) | DKM | 表記: | 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid | 組成式: | C20 H21 F N4 O4 S | SMILES: | N5(c1c4c2N3C(=C(C(=O)c2cc1F)C(=O)O)SC=C3CN4C)CC(O)C(C5)N(C)C | InChi: | InChI=1S/C20H21FN4O4S/c1-22(2)12-6-24(7-13(12)26)16-11(21)4-10-15-17(16)23(3)5-9-8-30-19(25(9)15)14(18(10)27)20(28)29/h4,8,12-13,26H,5-7H2,1-3H3,(H,28,29)/t12-,13-/m0/s1 | 定義日: | 2017-10-30 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | 5-[(3S,4S)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-6-fluoro-4-methyl-8-oxo-3,4-dihydro-8H-1-thia-4,9b-diazacyclopenta[cd]phenalene-9-carboxylic acid |
|
![DOW DOW](https://data.pdbj.org/pdbjplus/data/cc/svg/DOW.svg) | DOW | 表記: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside | 組成式: | C20 H36 N5 O11 P | SMILES: | OP(O)(=O)OCc1c(c(O)c(C)nc1)CNCC2C(O)C(C(C(O2)OC3C(C(C(CC3N)N)O)O)N)O | InChi: | InChI=1S/C20H36N5O11P/c1-7-14(26)9(8(3-25-7)6-34-37(31,32)33)4-24-5-12-16(28)17(29)13(23)20(35-12)36-19-11(22)2-10(21)15(27)18(19)30/h3,10-13,15-20,24,26-30H,2,4-6,21-23H2,1H3,(H2,31,32,33)/t10-,11+,12-,13-,15+,16-,17-,18-,19-,20-/m1/s1 | 定義日: | 2018-02-06 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-D-glucopyranoside |
|
![EU4 EU4](https://data.pdbj.org/pdbjplus/data/cc/svg/EU4.svg) | EU4 | 表記: | 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | 組成式: | C26 H19 F3 N6 | SMILES: | c34c(C#Cc2c1c(ncnc1N)n(C(C)C)n2)cccc3cc(nc4)c5cc(ccc5)C(F)(F)F | InChi: | InChI=1S/C26H19F3N6/c1-15(2)35-25-23(24(30)32-14-33-25)21(34-35)10-9-16-5-3-6-17-12-22(31-13-20(16)17)18-7-4-8-19(11-18)26(27,28)29/h3-8,11-15H,1-2H3,(H2,30,32,33) | 定義日: | 2018-01-31 | 最終更新日: | 2018-02-16 | 公開日: | 2018-02-21 | 識別子(ID): | 1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
|
![7N9 7N9](https://data.pdbj.org/pdbjplus/data/cc/svg/7N9.svg) | 7N9 | 表記: | (5-chloranyl-2-methoxy-phenyl)methylazanium | 組成式: | C8 H11 Cl N O | SMILES: | COc1ccc(Cl)cc1C[NH3+] | InChi: | InChI=1S/C8H10ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,5,10H2,1H3/p+1 | 定義日: | 2016-11-24 | 最終更新日: | 2018-02-15 | 公開日: | 2017-12-20 | 識別子(ID): | (5-chloranyl-2-methoxy-phenyl)methylazanium |
|
![KFK KFK](https://data.pdbj.org/pdbjplus/data/cc/svg/KFK.svg) | KFK | 表記: | 1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine | 組成式: | C25 H29 F2 N5 O | SMILES: | Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C | InChi: | InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3 | 定義日: | 2017-01-12 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | 1-(5-{3,4-difluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine |
|
![WGX WGX](https://data.pdbj.org/pdbjplus/data/cc/svg/WGX.svg) | WGX | 表記: | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide | 組成式: | C25 H30 N4 O4 S | SMILES: | CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12 | InChi: | InChI=1S/C25H30N4O4S/c1-27-22-15-20(26-34(32,33)19-11-10-17-8-4-5-9-18(17)14-19)21(29-12-6-3-7-13-29)16-23(22)28(2)25(31)24(27)30/h10-11,14-16,26H,3-9,12-13H2,1-2H3 | 定義日: | 2017-01-18 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide |
|
![UWX UWX](https://data.pdbj.org/pdbjplus/data/cc/svg/UWX.svg) | UWX | 表記: | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide | 組成式: | C24 H30 N4 O5 S | SMILES: | CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCOCC4 | InChi: | InChI=1S/C24H30N4O5S/c1-16(2)13-17-5-7-18(8-6-17)34(31,32)25-19-14-21-22(27(4)24(30)23(29)26(21)3)15-20(19)28-9-11-33-12-10-28/h5-8,14-16,25H,9-13H2,1-4H3 | 定義日: | 2017-01-18 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide |
|
![9HT 9HT](https://data.pdbj.org/pdbjplus/data/cc/svg/9HT.svg) | 9HT | 表記: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide | 組成式: | C24 H26 Cl N5 O2 | SMILES: | CCNC(=O)[CH](CC)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C24H26ClN5O2/c1-5-18(24(31)26-6-2)22-23-29-28-14(3)30(23)20-12-11-17(32-4)13-19(20)21(27-22)15-7-9-16(25)10-8-15/h7-13,18,22H,5-6H2,1-4H3,(H,26,31)/t18-,22+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-butanamide |
|
![9HW 9HW](https://data.pdbj.org/pdbjplus/data/cc/svg/9HW.svg) | 9HW | 表記: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide | 組成式: | C23 H24 Cl N5 O2 | SMILES: | CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-11-10-17(31-4)12-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide |
|
![9HZ 9HZ](https://data.pdbj.org/pdbjplus/data/cc/svg/9HZ.svg) | 9HZ | 表記: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate | 組成式: | C24 H23 Cl N4 O3 | SMILES: | COC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C24H23ClN4O3/c1-5-6-18(24(30)32-4)22-23-28-27-14(2)29(23)20-12-11-17(31-3)13-19(20)21(26-22)15-7-9-16(25)10-8-15/h5,7-13,18,22H,1,6H2,2-4H3/t18-,22+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate |
|
![9J2 9J2](https://data.pdbj.org/pdbjplus/data/cc/svg/9J2.svg) | 9J2 | 表記: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate | 組成式: | C22 H21 Cl N4 O3 | SMILES: | COC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14 | InChi: | InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-11-16(29-3)9-10-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate |
|
![9J5 9J5](https://data.pdbj.org/pdbjplus/data/cc/svg/9J5.svg) | 9J5 | 表記: | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate | 組成式: | C23 H23 Cl N4 O3 | SMILES: | CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14)C(=O)OC | InChi: | InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-12-16(30-3)10-11-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | methyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate |
|
![9J8 9J8](https://data.pdbj.org/pdbjplus/data/cc/svg/9J8.svg) | 9J8 | 表記: | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide | 組成式: | C25 H26 Cl N5 O2 | SMILES: | CCNC(=O)[CH](CC=C)[CH]1N=C(c2ccc(Cl)cc2)c3cc(OC)ccc3n4c(C)nnc14 | InChi: | InChI=1S/C25H26ClN5O2/c1-5-7-19(25(32)27-6-2)23-24-30-29-15(3)31(24)21-13-12-18(33-4)14-20(21)22(28-23)16-8-10-17(26)11-9-16/h5,8-14,19,23H,1,6-7H2,2-4H3,(H,27,32)/t19-,23+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-pent-4-enamide |
|
![9JB 9JB](https://data.pdbj.org/pdbjplus/data/cc/svg/9JB.svg) | 9JB | 表記: | 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol | 組成式: | C14 H30 O7 | SMILES: | C[CH](O)COC[C](CO)(COC[CH](C)O)COC[CH](C)O | InChi: | InChI=1S/C14H30O7/c1-11(16)4-19-8-14(7-15,9-20-5-12(2)17)10-21-6-13(3)18/h11-13,15-18H,4-10H2,1-3H3/t11-,12-,13+/m1/s1 | 定義日: | 2017-05-24 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | 3-[(2~{R})-2-oxidanylpropoxy]-2-[[(2~{R})-2-oxidanylpropoxy]methyl]-2-[[(2~{S})-2-oxidanylpropoxy]methyl]propan-1-ol |
|
![9NT 9NT](https://data.pdbj.org/pdbjplus/data/cc/svg/9NT.svg) | 9NT | 表記: | ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide | 組成式: | C14 H19 N2 O3 | SMILES: | O=C(C[NH+]1CCCCC1)Nc2ccc3OCOc3c2 | InChi: | InChI=1S/C14H18N2O3/c17-14(9-16-6-2-1-3-7-16)15-11-4-5-12-13(8-11)19-10-18-12/h4-5,8H,1-3,6-7,9-10H2,(H,15,17)/p+1 | 定義日: | 2017-06-13 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 | 識別子(ID): | ~{N}-(1,3-benzodioxol-5-yl)-2-piperidin-1-ium-1-yl-ethanamide |
|
![9QQ 9QQ](https://data.pdbj.org/pdbjplus/data/cc/svg/9QQ.svg) | 9QQ | 表記: | 6-hydroxybenzimidazolyl-norcobamide | 組成式: | C59 H83 Co N13 O15 P | SMILES: | CC1=C2[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]3(C)[CH]4[CH](CC(N)=O)[C](C)(CCC(=O)NCCO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO)n6cnc7ccc(O)cc67)C8=[N+]4[Co]9([N]23)[N+]%10=C1[C](C)(CC(N)=O)[CH](CCC(N)=O)C%10=CC%11=[N+]9C(=C8C)[CH](CCC(N)=O)C%11(C)C | InChi: | InChI=1S/C59H84N13O15P.Co/c1-28-47-32(11-15-41(61)76)55(3,4)39(69-47)23-36-31(10-14-40(60)75)57(6,24-44(64)79)52(68-36)29(2)48-33(12-16-42(62)77)58(7,25-45(65)80)59(8,71-48)53-34(22-43(63)78)56(5,51(28)70-53)18-17-46(81)66-19-20-85-88(83,84)87-50-38(26-73)86-54(49(50)82)72-27-67-35-13-9-30(74)21-37(35)72 | 定義日: | 2017-06-29 | 最終更新日: | 2018-02-09 | 公開日: | 2018-02-14 |
|