Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
NV3
NV3
表記:1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
組成式:C18 H17 Cl N2 O S
SMILES:CC(C)(C)C(=O)CSc1nc2c3cc(Cl)ccc3ccc2cn1
InChi:InChI=1S/C18H17ClN2OS/c1-18(2,3)15(22)10-23-17-20-9-12-5-4-11-6-7-13(19)8-14(11)16(12)21-17/h4-9H,10H2,1-3H3
定義日:2022-04-11
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:1-[(9-chlorobenzo[h]quinazolin-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
NVF
NVF
表記:1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
組成式:C16 H18 N2 O S2
SMILES:CC(C)(C)C(=O)CSc1ncc2CCc3sccc3c2n1
InChi:InChI=1S/C16H18N2OS2/c1-16(2,3)13(19)9-21-15-17-8-10-4-5-12-11(6-7-20-12)14(10)18-15/h6-8H,4-5,9H2,1-3H3
定義日:2022-04-11
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:1-{[(9aM)-5,6-dihydrothieno[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
8KF
8KF
表記:2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
組成式:C20 H13 F3 N2 O2
SMILES:FC(F)(F)c1ccc(Nc2cc3c4ccccc4[NH]c3cc2)c(c1)C(=O)O
InChi:InChI=1S/C20H13F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-10,24-25H,(H,26,27)
定義日:2021-09-22
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid
8KQ
8KQ
表記:2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
組成式:C20 H17 F3 N2 O2
SMILES:FC(F)(F)c1ccc(NC2Cc3c4ccccc4[NH]c3CC2)c(c1)C(=O)O
InChi:InChI=1S/C20H17F3N2O2/c21-20(22,23)11-5-7-18(15(9-11)19(26)27)24-12-6-8-17-14(10-12)13-3-1-2-4-16(13)25-17/h1-5,7,9,12,24-25H,6,8,10H2,(H,26,27)/t12-/m1/s1
定義日:2021-09-22
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid
1IX
1IX
表記:(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
組成式:C24 H21 Cl F N5 O3
SMILES:COc1ccc(nn1)[CH](O)c2cc(c(F)cc2Cl)c3ncnc4cc(ccc34)N5CCOCC5
InChi:InChI=1S/C24H21ClFN5O3/c1-33-22-5-4-20(29-30-22)24(32)16-11-17(19(26)12-18(16)25)23-15-3-2-14(10-21(15)27-13-28-23)31-6-8-34-9-7-31/h2-5,10-13,24,32H,6-9H2,1H3/t24-/m0/s1
別名:Nedisertib
定義日:2021-06-11
最終更新日:2022-09-28
公開日:2022-01-12
識別子（ID）:(~{S})-[2-chloranyl-4-fluoranyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
94M
94M
表記:6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
組成式:C14 H15 Cl N6 O
SMILES:Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
InChi:InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
別名:BIIB021
定義日:2010-07-30
最終更新日:2022-09-28
識別子（ID）:6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
72Q
72Q
表記:3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
組成式:C17 H12 F3 N O4 S
SMILES:N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O
InChi:InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
別名:Belzutifan
定義日:2016-08-17
最終更新日:2022-09-28
公開日:2016-08-31
識別子（ID）:3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
R28
R28
表記:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
組成式:C32 H41 N7 O4
SMILES:CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
別名:Mobocertinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
R2E
R2E
表記:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
組成式:C23 H23 Cl2 F N4 O3
SMILES:CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
別名:Poziotinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
92S
92S
表記:1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
組成式:C24 H28 F N3 O
SMILES:CN1CCN2[CH]3CCN(CCCC(=O)c4ccc(F)cc4)C[CH]3c5cccc1c25
InChi:InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3/t20-,21-/m0/s1
別名:lumateperone
定義日:2022-01-01
最終更新日:2022-09-27
公開日:2022-01-26
識別子（ID）:1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
7LD
7LD
表記:(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
組成式:C20 H25 N3 O
SMILES:n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
InChi:InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
別名:Lysergic acid diethylamide
定義日:2016-11-10
最終更新日:2022-09-27
公開日:2017-02-01
識別子（ID）:(8alpha)-N,N-diethyl-6-methyl-9,10-didehydroergoline-8-carboxamide
IMH
IMH
表記:1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPOXANTHIN-9-YL)-D-RIBITOL
組成式:C11 H14 N4 O4
SMILES:OC1C(NC(CO)C1O)c1c[NH]c2c1N=CNC2=O
InChi:InChI=1S/C11H14N4O4/c16-2-5-9(17)10(18)7(15-5)4-1-12-8-6(4)13-3-14-11(8)19/h1,3,5,7,9-10,12,15-18H,2H2,(H,13,14,19)/t5-,7+,9-,10+/m1/s1
別名:Forodesine
定義日:1999-07-08
最終更新日:2022-09-26
識別子（ID）:7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
W58
W58
表記:5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
組成式:C13 H15 N
SMILES:C1CC=C(CN1)c2ccc3CCc3c2
InChi:InChI=1S/C13H15N/c1-2-13(9-14-7-1)12-6-4-10-3-5-11(10)8-12/h2,4,6,8,14H,1,3,5,7,9H2
定義日:2021-12-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:5-(3-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,3,6-tetrahydropyridine
W96
W96
表記:N-pyridin-4-ylisoquinolin-4-amine
組成式:C14 H11 N3
SMILES:N(c1ccncc1)c2cncc3ccccc23
InChi:InChI=1S/C14H11N3/c1-2-4-13-11(3-1)9-16-10-14(13)17-12-5-7-15-8-6-12/h1-10H,(H,15,17)
定義日:2021-12-09
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-pyridin-4-ylisoquinolin-4-amine
Z9A
Z9A
表記:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
組成式:C18 H24 Br N3 O5
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
定義日:2021-04-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
Z9G
Z9G
表記:N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
組成式:C14 H17 Br N2 O4
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)O)cc1
InChi:InChI=1S/C14H17BrN2O4/c15-10-6-4-9(5-7-10)2-1-3-13(19)17-11(14(20)21)8-12(16)18/h4-7,11H,1-3,8H2,(H2,16,18)(H,17,19)(H,20,21)/t11-/m1/s1
定義日:2021-04-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:N~2~-[4-(4-bromophenyl)butanoyl]-D-asparagine
YX7
YX7
表記:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
組成式:C9 H19 B N2 O4
SMILES:O=C(NC(CC(N)=O)B(O)O)CCCCC
InChi:InChI=1S/C9H19BN2O4/c1-2-3-4-5-9(14)12-7(10(15)16)6-8(11)13/h7,15-16H,2-6H2,1H3,(H2,11,13)(H,12,14)/t7-/m1/s1
定義日:2021-04-05
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:[(1S)-3-amino-1-(hexanoylamino)-3-oxopropyl]boronic acid
WIR
WIR
表記:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
組成式:C22 H26 N8 O
SMILES:CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
InChi:InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1
定義日:2022-09-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
G2U
G2U
表記:3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione
組成式:C15 H16 N4 O3 S
SMILES:CC(=O)c1c(C)[nH]c(c1C)c2csc(CN3C(=O)CNC3=O)n2
InChi:InChI=1S/C15H16N4O3S/c1-7-13(9(3)20)8(2)17-14(7)10-6-23-11(18-10)5-19-12(21)4-16-15(19)22/h6,17H,4-5H2,1-3H3,(H,16,22)
定義日:2022-01-26
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:3-[[4-(4-ethanoyl-3,5-dimethyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]methyl]imidazolidine-2,4-dione
GEJ
GEJ
表記:(2R)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]-N-[2-(1,2-oxazol-5-yl)ethyl]piperazine-2-carboxamide
組成式:C22 H28 N6 O3 S
SMILES:CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCCc4oncc4
InChi:InChI=1S/C22H28N6O3S/c1-4-16-19(14(3)29)13(2)26-20(16)17-12-32-22(27-17)28-10-9-23-11-18(28)21(30)24-7-5-15-6-8-25-31-15/h6,8,12,18,23,26H,4-5,7,9-11H2,1-3H3,(H,24,30)/t18-/m1/s1
定義日:2022-02-02
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(2~{R})-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]-~{N}-[2-(1,2-oxazol-5-yl)ethyl]piperazine-2-carboxamide
GGQ
GGQ
表記:1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{H}-pyrrol-3-yl]ethanone
組成式:C17 H21 F3 N4 O S
SMILES:CC(=O)c1c(C)[nH]c(c1CCC(F)(F)F)c2csc(n2)N3CCNCC3
InChi:InChI=1S/C17H21F3N4OS/c1-10-14(11(2)25)12(3-4-17(18,19)20)15(22-10)13-9-26-16(23-13)24-7-5-21-6-8-24/h9,21-22H,3-8H2,1-2H3
定義日:2022-02-02
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-[2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-4-[3,3,3-tris(fluoranyl)propyl]-1~{H}-pyrrol-3-yl]ethanone
GHL
GHL
表記:(2~{R})-~{N}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
組成式:C22 H33 N5 O2 S
SMILES:CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNC[CH]3C(=O)NCC(C)(C)C
InChi:InChI=1S/C22H33N5O2S/c1-7-15-18(14(3)28)13(2)25-19(15)16-11-30-21(26-16)27-9-8-23-10-17(27)20(29)24-12-22(4,5)6/h11,17,23,25H,7-10,12H2,1-6H3,(H,24,29)/t17-/m1/s1
定義日:2022-02-03
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:(2~{R})-~{N}-(2,2-dimethylpropyl)-1-[4-(4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrol-2-yl)-1,3-thiazol-2-yl]piperazine-2-carboxamide
GI0
GI0
表記:3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
組成式:C21 H26 N6 O S
SMILES:Cc1[nH]c(c2CCCC(=O)c12)c3csc(n3)N4CCN(CC4)Cc5n[nH]cc5C
InChi:InChI=1S/C21H26N6OS/c1-13-10-22-25-16(13)11-26-6-8-27(9-7-26)21-24-17(12-29-21)20-15-4-3-5-18(28)19(15)14(2)23-20/h10,12,23H,3-9,11H2,1-2H3,(H,22,25)
定義日:2022-02-03
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
GI7
GI7
表記:1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine
組成式:C13 H19 N5 O
SMILES:CC(=O)N1CCN(CC1)c2ccc(NC(N)=N)cc2
InChi:InChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)
定義日:2022-02-03
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-[4-(4-ethanoylpiperazin-1-yl)phenyl]guanidine
GIE
GIE
表記:1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone
組成式:C16 H22 N4 O S
SMILES:CCc1c([nH]c(C)c1C(C)=O)c2csc(n2)N3CCNCC3
InChi:InChI=1S/C16H22N4OS/c1-4-12-14(11(3)21)10(2)18-15(12)13-9-22-16(19-13)20-7-5-17-6-8-20/h9,17-18H,4-8H2,1-3H3
定義日:2022-02-03
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-[4-ethyl-2-methyl-5-(2-piperazin-1-yl-1,3-thiazol-4-yl)-1~{H}-pyrrol-3-yl]ethanone

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon