Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
A1H6E
A1H6E
表記:7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
組成式:C28 H27 Cl2 N3 O2 S2
SMILES:Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6
InChi:InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2
別名:GW2331
定義日:2024-03-20
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine
A1H6F
A1H6F
表記:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
組成式:C30 H32 Cl N3 O2 S
SMILES:Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1
InChi:InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3
別名:SCH66336
定義日:2024-03-20
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine
WRU
WRU
表記:Mianserin
組成式:C18 H20 N2
SMILES:CN1CC2N(CC1)c1ccccc1Cc1ccccc21
InChi:InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/m1/s1
定義日:2023-10-10
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(5S,14bS)-2-methyl-1,2,3,4,10,14b-hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine
Y0B
Y0B
表記:2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
組成式:C18 H21 N3 O2
SMILES:COc1cccc(CNc2nc3ccccc3n2CCC)c1O
InChi:InChI=1S/C18H21N3O2/c1-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(23-2)17(13)22/h4-10,22H,3,11-12H2,1-2H3,(H,19,20)
定義日:2023-06-09
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
X8L
X8L
表記:L-gulono-1,4-lactone
組成式:C6 H10 O6
SMILES:OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1
別名:(3S,4R,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
定義日:2023-10-25
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(3~{S},4~{R},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
X8X
X8X
表記:L-galactono-1,4-lactone
組成式:C6 H10 O6
SMILES:OC[CH](O)[CH]1OC(=O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3-,4-,5+/m0/s1
別名:(3S,4S,5R)-5-[(1S)-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
定義日:2023-10-25
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(3~{S},4~{S},5~{R})-5-[(1~{S})-1,2-bis(oxidanyl)ethyl]-3,4-bis(oxidanyl)oxolan-2-one
VZW
VZW
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
組成式:C24 H23 F N4 O6 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5
InChi:InChI=1S/C24H23FN4O6S/c25-19-11-17-20(29(15-3-4-15)13-18(22(17)30)24(32)33)12-21(19)27-7-9-28(10-8-27)23(31)14-1-5-16(6-2-14)36(26,34)35/h1-2,5-6,11-13,15H,3-4,7-10H2,(H,32,33)(H2,26,34,35)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-(4-sulfamoylphenyl)carbonylpiperazin-1-yl]quinoline-3-carboxylic acid
WUX
WUX
表記:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
組成式:C33 H54 O6
SMILES:C[CH]1[CH](O)CC[C]2(C)[CH]1CC[C]3(C)[CH]2[CH](O)C[CH]4[CH]([CH](C[C]34C)OC(C)=O)[CH](CCCC5CCCC5)C(O)=O
InChi:InChI=1S/C33H54O6/c1-19-23-13-16-32(4)29(31(23,3)15-14-25(19)35)26(36)17-24-28(27(39-20(2)34)18-33(24,32)5)22(30(37)38)12-8-11-21-9-6-7-10-21/h19,21-29,35-36H,6-18H2,1-5H3,(H,37,38)/t19-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,33-/m0/s1
定義日:2023-05-22
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:2-[(3~{R},4~{S},5~{S},8~{S},9~{S},10~{S},11~{R},13~{S},14~{S},16~{S})-16-acetyloxy-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-cyclopentyl-pentanoic acid
VLX
VLX
表記:(2S)-2-[(4R)-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
組成式:C11 H20 N2 O2
SMILES:CCC[CH]1CN([CH](CC)C(N)=O)C(=O)C1
InChi:InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)/t8-,9+/m1/s1
定義日:2023-07-28
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(2~{S})-2-[(4~{R})-2-oxidanylidene-4-propyl-pyrrolidin-1-yl]butanamide
ZXJ
ZXJ
表記:(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
組成式:C15 H14 O2 S
SMILES:O=C(O)c1cc2CC(C)(C)c3ccccc3c2s1
InChi:InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
定義日:2023-07-07
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(9aM)-5,5-dimethyl-4,5-dihydronaphtho[1,2-b]thiophene-2-carboxylic acid
W0O
W0O
表記:1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C23 H24 N6 O
SMILES:CN1CCC(CC1)n2nc(c3ccc(Oc4ccccc4)cc3)c5c(N)ncnc25
InChi:InChI=1S/C23H24N6O/c1-28-13-11-17(12-14-28)29-23-20(22(24)25-15-26-23)21(27-29)16-7-9-19(10-8-16)30-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H2,24,25,26)
定義日:2023-04-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
W2W
W2W
表記:7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
組成式:C26 H28 F N7 O3 S
SMILES:CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
InChi:InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
定義日:2023-04-26
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
W1O
W1O
表記:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
組成式:C25 H26 F N5 O6 S
SMILES:N[S](=O)(=O)c1ccc(CNC(=O)N2CCN(CC2)c3cc4N(C=C(C(O)=O)C(=O)c4cc3F)C5CC5)cc1
InChi:InChI=1S/C25H26FN5O6S/c26-20-11-18-21(31(16-3-4-16)14-19(23(18)32)24(33)34)12-22(20)29-7-9-30(10-8-29)25(35)28-13-15-1-5-17(6-2-15)38(27,36)37/h1-2,5-6,11-12,14,16H,3-4,7-10,13H2,(H,28,35)(H,33,34)(H2,27,36,37)
定義日:2023-04-24
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-[4-[(4-sulfamoylphenyl)methylcarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
UTI
UTI
表記:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
組成式:C30 H33 Br F N3 O5
SMILES:COc1cc(cc(OC)n1)[C](O)(CCN(C)C)[CH](c2cccc(OC)c2F)c3cc4cc(Br)ccc4nc3OC
InChi:InChI=1S/C30H33BrFN3O5/c1-35(2)13-12-30(36,19-16-25(38-4)34-26(17-19)39-5)27(21-8-7-9-24(37-3)28(21)32)22-15-18-14-20(31)10-11-23(18)33-29(22)40-6/h7-11,14-17,27,36H,12-13H2,1-6H3/t27-,30-/m1/s1
別名:TBAJ-587
定義日:2023-06-21
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:(1~{S},2~{S})-1-(6-bromanyl-2-methoxy-quinolin-3-yl)-2-(2,6-dimethoxypyridin-4-yl)-4-(dimethylamino)-1-(2-fluoranyl-3-methoxy-phenyl)butan-2-ol
W53
W53
表記:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
組成式:C23 H26 N8 O
SMILES:NCCCNC(=O)C(Cc1ccc2ccc(N)nc2n1)Cc3ccc4ccc(N)nc4n3
InChi:InChI=1S/C23H26N8O/c24-10-1-11-27-23(32)16(12-17-6-2-14-4-8-19(25)30-21(14)28-17)13-18-7-3-15-5-9-20(26)31-22(15)29-18/h2-9,16H,1,10-13,24H2,(H,27,32)(H2,25,28,30)(H2,26,29,31)
定義日:2023-09-25
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:3-(7-azanyl-1,8-naphthyridin-2-yl)-2-[(7-azanyl-1,8-naphthyridin-2-yl)methyl]-~{N}-(3-azanylpropyl)propanamide
U0U
U0U
表記:[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
組成式:C16 H16 F2 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCC(F)(F)c2ccccc2
InChi:InChI=1S/C16H16F2NO5P/c17-16(18,12-6-2-1-3-7-12)11-19-15(20)10-24-13-8-4-5-9-14(13)25(21,22)23/h1-9H,10-11H2,(H,19,20)(H2,21,22,23)
定義日:2023-01-18
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:[2-[2-[[2,2-bis(fluoranyl)-2-phenyl-ethyl]amino]-2-oxidanylidene-ethoxy]phenyl]phosphonic acid
25I
25I
表記:Fluzoparib
組成式:C22 H16 F4 N6 O2
SMILES:Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
InChi:InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
別名:SHR3162
定義日:2022-12-06
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one
9M5
9M5
表記:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
組成式:C27 H33 N5 O2
SMILES:CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)c4c[nH]cn4
InChi:InChI=1S/C27H33N5O2/c1-27(2,3)20-11-13-22(14-12-20)32(26(34)23-17-29-18-30-23)24(19-8-7-15-28-16-19)25(33)31-21-9-5-4-6-10-21/h7-8,11-18,21,24H,4-6,9-10H2,1-3H3,(H,29,30)(H,31,33)/t24-/m0/s1
定義日:2021-11-19
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-1~{H}-imidazole-4-carboxamide
7TN
7TN
表記:Iguratimod
組成式:C17 H14 N2 O6 S
SMILES:CS(=O)(=O)Nc1cc2OC=C(NC=O)C(=O)c2cc1Oc1ccccc1
InChi:InChI=1S/C17H14N2O6S/c1-26(22,23)19-13-8-15-12(17(21)14(9-24-15)18-10-20)7-16(13)25-11-5-3-2-4-6-11/h2-10,19H,1H3,(H,18,20)
別名:T 614
定義日:2021-08-20
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:N-{7-[(methanesulfonyl)amino]-4-oxo-6-phenoxy-4H-1-benzopyran-3-yl}formamide
A1AAB
A1AAB
表記:N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
組成式:C19 H17 F3 N8 O2 S
SMILES:FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC
InChi:InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31)
定義日:2023-12-12
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
A1AFO
A1AFO
表記:7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
組成式:C16 H17 N3 O4
SMILES:NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC
InChi:InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1
定義日:2024-02-23
最終更新日:2024-04-26
公開日:2024-05-01
識別子（ID）:7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide
8QJ
8QJ
表記:(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
組成式:C9 H16 N3 O3 S
SMILES:OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
InChi:InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1
定義日:2017-03-01
最終更新日:2024-04-25
公開日:2018-03-07
識別子（ID）:(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
DE4
DE4
表記:(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
組成式:C18 H21 N3 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1
InChi:InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1
定義日:2017-10-24
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol
DF7
DF7
表記:[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
組成式:C20 H22 N4 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1
InChi:InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1
定義日:2017-10-25
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:[4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol
DJ4
DJ4
表記:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol
組成式:C19 H20 F3 N3 O3
SMILES:[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1
InChi:InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1
定義日:2017-10-25
最終更新日:2024-04-25
公開日:2018-10-03
識別子（ID）:(2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol

243531

件を2025-10-22に公開中

PDB statisticsPDBj update infoContact PDBjnumon