Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
ZFG
ZFG
Name:4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
Formula:C16 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N(C)C
InChi:InChI=1S/C16H19NS/c1-5-12(2)15-10-11-16(18-15)13-6-8-14(9-7-13)17(3)4/h5-11H,1-4H3/b12-5+
Definition date:2021-04-16
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}-N,N-dimethylaniline
ZFJ
ZFJ
Name:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
Formula:C22 H27 N
SMILES:CCN(CC)c1ccc2c3ccc(cc3C(C)(C)c2c1)C=CC
InChi:InChI=1S/C22H27N/c1-6-9-16-10-12-18-19-13-11-17(23(7-2)8-3)15-21(19)22(4,5)20(18)14-16/h6,9-15H,7-8H2,1-5H3/b9-6+
Definition date:2021-04-16
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(4aP)-N,N-diethyl-9,9-dimethyl-7-[(1E)-prop-1-en-1-yl]-9H-fluoren-2-amine
ZFP
ZFP
Name:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
Formula:C17 H19 N S
SMILES:C/C(=CC)c1ccc(s1)c1ccc(cc1)N1CCC1
InChi:InChI=1S/C17H19NS/c1-3-13(2)16-9-10-17(19-16)14-5-7-15(8-6-14)18-11-4-12-18/h3,5-10H,4,11-12H2,1-2H3/b13-3+
Definition date:2021-04-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-(4-{5-[(2E)-but-2-en-2-yl]thiophen-2-yl}phenyl)azetidine
YD7
YD7
Name:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
Formula:C26 H33 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)N[CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
InChi:InChI=1S/C26H33N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17,21,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)/t24-/m1/s1
Definition date:2021-02-22
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
YDA
YDA
Name:1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
Formula:C28 H34 N10 O2
SMILES:Cn1cc(Nc2nccc(n2)c3ccc4[CH](CCN(Cc4c3)C5COC5)NC(=O)c6cn(nn6)C(C)(C)C)cn1
InChi:InChI=1S/C28H34N10O2/c1-28(2,3)38-15-25(34-35-38)26(39)32-24-8-10-37(21-16-40-17-21)13-19-11-18(5-6-22(19)24)23-7-9-29-27(33-23)31-20-12-30-36(4)14-20/h5-7,9,11-12,14-15,21,24H,8,10,13,16-17H2,1-4H3,(H,32,39)(H,29,31,33)/t24-/m1/s1
Definition date:2021-02-22
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-~{tert}-butyl-~{N}-[(5~{R})-8-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(oxetan-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]-1,2,3-triazole-4-carboxamide
V5Q
V5Q
Name:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
Formula:C38 H38 N6 O7
SMILES:COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7ccccc7O6)Cc2cc1OC
InChi:InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-20,36H,13-16,21-22H2,1-4H3,(H,39,46)/t36-/m1/s1
Definition date:2021-04-19
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
XXS
XXS
Name:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
Formula:C20 H24 N6 O2 S
SMILES:C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
Definition date:2021-01-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
U3K
U3K
Name:~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
Formula:C14 H17 N O
SMILES:CN(Cc1oc(C)cc1)Cc2ccccc2
InChi:InChI=1S/C14H17NO/c1-12-8-9-14(16-12)11-15(2)10-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
Definition date:2021-01-19
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-methyl-~{N}-[(5-methylfuran-2-yl)methyl]-1-phenyl-methanamine
7VZ
7VZ
Name:methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Formula:C14 H18 Cl N O4 S2
SMILES:COC(=O)c1cc(c(SC2CCCCC2)cc1Cl)[S](N)(=O)=O
InChi:InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)12(8-11(10)15)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
Definition date:2021-09-09
Last modified:2022-01-07
Release date:2022-01-12
Identifier:methyl 2-chloranyl-4-cyclohexylsulfanyl-5-sulfamoyl-benzoate
9S5
9S5
Name:(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
Formula:C19 H24 N6 O2
SMILES:CC(Nc1ncc(cn1)C(=O)N1CCC2(C1)CCOCC2)c1cnccn1
InChi:InChI=1S/C19H24N6O2/c1-14(16-12-20-5-6-21-16)24-18-22-10-15(11-23-18)17(26)25-7-2-19(13-25)3-8-27-9-4-19/h5-6,10-12,14H,2-4,7-9,13H2,1H3,(H,22,23,24)/t14-/m0/s1
Definition date:2021-10-26
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(1S)-1-(pyrazin-2-yl)ethyl]amino}pyrimidin-5-yl)methanone
9SS
9SS
Name:(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
Formula:C18 H19 N7 O
SMILES:O=C(c1cnc(NC2(CC2)c2cncnc2)nc1)N1CCCC(C#N)C1
InChi:InChI=1S/C18H19N7O/c19-6-13-2-1-5-25(11-13)16(26)14-7-22-17(23-8-14)24-18(3-4-18)15-9-20-12-21-10-15/h7-10,12-13H,1-5,11H2,(H,22,23,24)/t13-/m0/s1
Definition date:2021-10-26
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(3R)-1-(2-{[1-(pyrimidin-5-yl)cyclopropyl]amino}pyrimidine-5-carbonyl)piperidine-3-carbonitrile
9TC
9TC
Name:(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
Formula:C18 H22 N6 O2
SMILES:O=C(N1CCC2(C1)CCOCC2)c1cnc(NCc2cnccn2)nc1
InChi:InChI=1S/C18H22N6O2/c25-16(24-6-1-18(13-24)2-7-26-8-3-18)14-9-21-17(22-10-14)23-12-15-11-19-4-5-20-15/h4-5,9-11H,1-3,6-8,12-13H2,(H,21,22,23)
Definition date:2021-10-26
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(8-oxa-2-azaspiro[4.5]decan-2-yl)(2-{[(pyrazin-2-yl)methyl]amino}pyrimidin-5-yl)methanone
6IU
6IU
Name:N-(2-acetamidoethyl)-2-nitro-ethanamide
Formula:C6 H11 N3 O4
SMILES:CC(=O)NCCNC(=O)C[N+]([O-])=O
InChi:InChI=1S/C6H11N3O4/c1-5(10)7-2-3-8-6(11)4-9(12)13/h2-4H2,1H3,(H,7,10)(H,8,11)
Definition date:2021-09-17
Last modified:2022-01-07
Release date:2022-01-12
Identifier:~{N}-(2-acetamidoethyl)-2-nitro-ethanamide
BWI
BWI
Name:1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
Formula:C21 H22 N6 O
SMILES:N#CC1(CC1)c1cccc2cnc(nc12)Nc1cnn(C2CCOCC2)c1C
InChi:InChI=1S/C21H22N6O/c1-14-18(12-24-27(14)16-5-9-28-10-6-16)25-20-23-11-15-3-2-4-17(19(15)26-20)21(13-22)7-8-21/h2-4,11-12,16H,5-10H2,1H3,(H,23,25,26)
Definition date:2021-11-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-(2-{[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]amino}quinazolin-8-yl)cyclopropane-1-carbonitrile
BXI
BXI
Name:1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
Formula:C23 H28 Cl2 N6 O2
SMILES:CC(C)(O)Cn1ncc(Nc2nc3cc(C4CCN(CC4)C4COC4)c(Cl)cc3cn2)c1Cl
InChi:InChI=1S/C23H28Cl2N6O2/c1-23(2,32)13-31-21(25)20(10-27-31)29-22-26-9-15-7-18(24)17(8-19(15)28-22)14-3-5-30(6-4-14)16-11-33-12-16/h7-10,14,16,32H,3-6,11-13H2,1-2H3,(H,26,28,29)
Definition date:2021-11-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:1-[5-chloro-4-({6-chloro-7-[1-(oxetan-3-yl)piperidin-4-yl]quinazolin-2-yl}amino)-1H-pyrazol-1-yl]-2-methylpropan-2-ol
BYL
BYL
Name:(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
Formula:C25 H29 Cl F2 N6 O2
SMILES:OC1COCC1(C)N1CCC(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3C)ncc2cc1Cl
InChi:InChI=1S/C25H29ClF2N6O2/c1-14-20(11-30-34(14)21-9-25(21,27)28)32-23-29-10-16-7-18(26)17(8-19(16)31-23)15-3-5-33(6-4-15)24(2)13-36-12-22(24)35/h7-8,10-11,15,21-22,35H,3-6,9,12-13H2,1-2H3,(H,29,31,32)/t21-,22+,24-/m1/s1
Definition date:2021-11-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:(3R,4R)-4-{4-[6-chloro-2-({1-[(1R)-2,2-difluorocyclopropyl]-5-methyl-1H-pyrazol-4-yl}amino)quinazolin-7-yl]piperidin-1-yl}-4-methyloxolan-3-ol
R2J
R2J
Name:N-methyl-1-(1-methyl-1H-indazol-3-yl)methanamine
Formula:C10 H13 N3
SMILES:c2c1n(C)nc(c1ccc2)CNC
InChi:InChI=1S/C10H13N3/c1-11-7-9-8-5-3-4-6-10(8)13(2)12-9/h3-6,11H,7H2,1-2H3
Definition date:2020-01-27
Last modified:2022-01-07
Release date:2022-01-12
Identifier:N-methyl-1-(1-methyl-1H-indazol-3-yl)methanamine
BVI
BVI
Name:8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
Formula:C20 H23 N5 O
SMILES:Cc1n(ncc1Nc1nc2c(cccc2cn1)C1CC1)C1CCOCC1
InChi:InChI=1S/C20H23N5O/c1-13-18(12-22-25(13)16-7-9-26-10-8-16)23-20-21-11-15-3-2-4-17(14-5-6-14)19(15)24-20/h2-4,11-12,14,16H,5-10H2,1H3,(H,21,23,24)
Definition date:2021-11-18
Last modified:2022-01-07
Release date:2022-01-12
Identifier:8-cyclopropyl-N-[5-methyl-1-(oxan-4-yl)-1H-pyrazol-4-yl]quinazolin-2-amine
SWQ
SWQ
Name:6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:C12 H10 N4 O S2
SMILES:CSc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:InChI=1S/C12H10N4OS2/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:2020-12-02
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SWT
SWT
Name:6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Formula:C12 H10 N4 O S
SMILES:Cc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:InChI=1S/C12H10N4OS/c1-8-2-4-9(5-3-8)18-11-7-6-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Definition date:2020-12-02
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SXQ
SXQ
Name:3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:C11 H6 Cl2 N4 O S
SMILES:Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1Cl
InChi:InChI=1S/C11H6Cl2N4OS/c12-7-2-1-6(5-8(7)13)19-10-4-3-9-14-15-11(18)17(9)16-10/h1-5H,(H,15,18)
Definition date:2020-12-03
Last modified:2022-01-07
Release date:2022-01-12
Identifier:6-(3,4-dichlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
T0B
T0B
Name:[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
Formula:C23 H27 N5 O4
SMILES:COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CCCC[CH]34)C(=O)c5occc5
InChi:InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1
Definition date:2020-12-08
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
T1W
T1W
Name:[(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
Formula:C11 H20 N2 O2
SMILES:C[CH]1CCCCN1C(=O)N2CCOCC2
InChi:InChI=1S/C11H20N2O2/c1-10-4-2-3-5-13(10)11(14)12-6-8-15-9-7-12/h10H,2-9H2,1H3/t10-/m0/s1
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
T1Z
T1Z
Name:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
Formula:C9 H7 Cl2 N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
T2E
T2E
Name:5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
Formula:C13 H13 N3 O2
SMILES:Nc1ccc(NCc2cccnc2)c(c1)C(O)=O
InChi:InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
Definition date:2020-12-13
Last modified:2022-01-07
Release date:2022-01-12
Identifier:5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon