Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
MJU
MJU
Name:(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
Formula:C21 H18 N8 S
SMILES:n2c(nc(c3c1ccccc1nc23)N4CCC(N)C4)Sc5cc6nccnc6nc5
InChi:InChI=1S/C21H18N8S/c22-12-5-8-29(11-12)20-17-14-3-1-2-4-15(14)26-19(17)27-21(28-20)30-13-9-16-18(25-10-13)24-7-6-23-16/h1-4,6-7,9-10,12H,5,8,11,22H2,(H,26,27,28)/t12-/m0/s1
Definition date:2013-05-23
Last modified:2014-01-10
Release date:2014-01-15
Identifier:(3S)-1-[2-(pyrido[2,3-b]pyrazin-7-ylsulfanyl)-9H-pyrimido[4,5-b]indol-4-yl]pyrrolidin-3-amine
21H
21H
Name:oxydimethanol
Formula:C2 H6 O3
SMILES:OCOCO
InChi:InChI=1S/C2H6O3/c3-1-5-2-4/h3-4H,1-2H2
Definition date:2013-08-16
Last modified:2014-01-10
Release date:2014-01-15
Identifier:oxydimethanol
21Q
21Q
Name:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
Formula:C20 H27 N3 O5 S
SMILES:O=C(c1c(c(c(n1)C)C(=O)C)CC)Nc2cc(ccc2O)S(=O)(=O)N(CC)CC
InChi:InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
Definition date:2013-08-19
Last modified:2014-01-10
Release date:2014-01-15
Identifier:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
27S
27S
Name:(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
Formula:C16 H23 N3 O5 S
SMILES:O=C(O)C2=CC1(SC(=NC1=O)N)C(NC(=O)C)C(OC(CC)CC)C2
InChi:InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16-/m1/s1
Definition date:2013-09-06
Last modified:2014-01-10
Release date:2014-01-15
Identifier:(5R,9R,10S)-10-(acetylamino)-2-amino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]deca-2,6-diene-7-carboxylic acid
27V
27V
Name:(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
Formula:C16 H23 N3 O5 S
SMILES:O=C(O)C2=CC1(SC(=[N@H])NC1=O)C(NC(=O)C)C(OC(CC)CC)C2
InChi:InChI=1S/C16H23N3O5S/c1-4-10(5-2)24-11-6-9(13(21)22)7-16(12(11)18-8(3)20)14(23)19-15(17)25-16/h7,10-12H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H2,17,19,23)/t11-,12+,16+/m1/s1
Definition date:2013-09-06
Last modified:2014-01-10
Release date:2014-01-15
Identifier:(2E,5S,9R,10S)-10-(acetylamino)-2-imino-4-oxo-9-(pentan-3-yloxy)-1-thia-3-azaspiro[4.5]dec-6-ene-7-carboxylic acid
920
920
Name:4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
Formula:C23 H25 F N8 O
SMILES:Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5C(N)CC5(C)C6
InChi:InChI=1S/C23H25FN8O/c1-11-27-7-13(8-28-11)33-22-30-20-18(14-4-12(24)5-17(26-3)19(14)29-20)21(31-22)32-9-15-16(25)6-23(15,2)10-32/h4-5,7-8,15-16,26H,6,9-10,25H2,1-3H3,(H,29,30,31)/t15-,16-,23-/m1/s1
Definition date:2013-05-21
Last modified:2014-01-10
Release date:2014-01-15
Identifier:4-[(1S,5R,6R)-6-amino-1-methyl-3-azabicyclo[3.2.0]hept-3-yl]-6-fluoro-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
DOO
DOO
Name:6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
Formula:C22 H23 F N8 O
SMILES:Fc4cc3c2c(nc(Oc1cnc(nc1)C)nc2nc3c(NC)c4)N6CC5CCNC5C6
InChi:InChI=1S/C22H23FN8O/c1-11-26-7-14(8-27-11)32-22-29-20-18(15-5-13(23)6-16(24-2)19(15)28-20)21(30-22)31-9-12-3-4-25-17(12)10-31/h5-8,12,17,24-25H,3-4,9-10H2,1-2H3,(H,28,29,30)/t12-,17+/m1/s1
Definition date:2013-04-23
Last modified:2014-01-10
Release date:2014-01-15
Identifier:6-fluoro-4-[(3aR,6aR)-hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-N-methyl-2-[(2-methylpyrimidin-5-yl)oxy]-9H-pyrimido[4,5-b]indol-8-amine
2LC
2LC
Name:2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
Formula:C22 H26 F N3 O3
SMILES:O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4
InChi:InChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
Definition date:2013-11-26
Last modified:2014-01-10
Release date:2014-01-15
Identifier:2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
2OJ
2OJ
Name:N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
Formula:C40 H50 Cl N3 O14 S
SMILES:Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)c4NC(=O)C3CCN(C(C)C)CC3)cc5
InChi:InChI=1S/C40H50ClN3O14S/c1-22(2)44-15-13-27(14-16-44)39(49)42-35-29(9-7-10-30(35)53-20-28-19-31(58-43-28)33-11-12-34(41)59-33)50-17-8-18-51-40-38(56-26(6)48)37(55-25(5)47)36(54-24(4)46)32(57-40)21-52-23(3)45/h7,9-12,19,22,27,32,36-38,40H,8,13-18,20-21H2,1-6H3,(H,42,49)/t32-,36-,37+,38-,40-/m1/s1
Definition date:2013-12-16
Last modified:2014-01-10
Release date:2014-01-15
Identifier:N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-{3-[(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)oxy]propoxy}phenyl)-1-(propan-2-yl)piperidine-4-carboxamide
HTT
HTT
Name:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
Formula:C20 H22 Cl N7 O S
SMILES:Clc3c(nc2nc(nc(N1CCC(N)C1)c23)Sc4cc5c(nc4)CC=CN5O)CC
InChi:InChI=1S/C20H22ClN7OS/c1-2-13-17(21)16-18(24-13)25-20(26-19(16)27-7-5-11(22)10-27)30-12-8-15-14(23-9-12)4-3-6-28(15)29/h3,6,8-9,11,29H,2,4-5,7,10,22H2,1H3,(H,24,25,26)/t11-/m1/s1
Definition date:2013-05-21
Last modified:2014-01-10
Release date:2014-01-15
Identifier:7-({4-[(3R)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}sulfanyl)-1,5-naphthyridin-1(4H)-ol
0T2
0T2
Name:2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
Formula:C28 H24 Cl F N6 O3 S
SMILES:N#CC(Oc1cccc(c1Cl)C(=O)Nc2c(F)ccc(c2)N(c3nc4sc(nc4cc3)NC(=O)C5CC5)C)(C)C
InChi:InChI=1S/C28H24ClFN6O3S/c1-28(2,14-31)39-21-6-4-5-17(23(21)29)25(38)32-20-13-16(9-10-18(20)30)36(3)22-12-11-19-26(34-22)40-27(33-19)35-24(37)15-7-8-15/h4-6,9-13,15H,7-8H2,1-3H3,(H,32,38)(H,33,35,37)
Definition date:2012-05-30
Last modified:2014-01-03
Release date:2014-01-08
Identifier:2-chloro-3-[(2-cyanopropan-2-yl)oxy]-N-{5-[{2-[(cyclopropylcarbonyl)amino][1,3]thiazolo[5,4-b]pyridin-5-yl}(methyl)amino]-2-fluorophenyl}benzamide
8HC
8HC
Name:8-hydroxyquinoline-2-carboxylic acid
Formula:C10 H7 N O3
SMILES:O=C(O)c1nc2c(O)cccc2cc1
InChi:InChI=1S/C10H7NO3/c12-8-3-1-2-6-4-5-7(10(13)14)11-9(6)8/h1-5,12H,(H,13,14)
Definition date:2013-08-08
Last modified:2014-01-03
Release date:2014-01-08
Identifier:8-hydroxyquinoline-2-carboxylic acid
H39
H39
Name:5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
Formula:C21 H26 N2 O5
SMILES:O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)Cc3ccnc3
InChi:InChI=1S/C21H26N2O5/c1-13(2)7-15(11-23-18(24)9-14-5-6-22-10-14)8-16-3-4-17-20(28-12-27-17)19(16)21(25)26/h3-6,10,13,15,22H,7-9,11-12H2,1-2H3,(H,23,24)(H,25,26)/t15-/m0/s1
Definition date:2013-12-23
Last modified:2014-01-03
Release date:2014-01-08
Identifier:5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid
2KE
2KE
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
Formula:C29 H33 N5 O5 S
SMILES:O=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1
Definition date:2013-11-18
Last modified:2014-01-03
Release date:2014-01-08
Identifier:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
2KF
2KF
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
Formula:C32 H38 N4 O5 S
SMILES:O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C
InChi:InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1
Definition date:2013-11-18
Last modified:2014-01-03
Release date:2014-01-08
Identifier:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
2P9
2P9
Name:5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
Formula:C29 H18 Cl3 N3 O5 S
SMILES:O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
InChi:InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
Definition date:2013-12-24
Last modified:2014-01-03
Release date:2014-01-08
Identifier:5-{4-[({[4-(5-carboxyfuran-2-yl)-2-chlorophenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
PV0
PV0
Name:2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol
Formula:C14 H13 N O6 S
SMILES:O=S(=O)(c1ccc(O)cc1O)N3Cc2cc(O)cc(O)c2C3
InChi:InChI=1S/C14H13NO6S/c16-9-1-2-14(13(19)4-9)22(20,21)15-6-8-3-10(17)5-12(18)11(8)7-15/h1-5,16-19H,6-7H2
Definition date:2013-09-16
Last modified:2013-12-27
Release date:2014-01-01
Identifier:2-[(2,4-dihydroxyphenyl)sulfonyl]-2,3-dihydro-1H-isoindole-4,6-diol
PV1
PV1
Name:(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone
Formula:C15 H12 Br N O3
SMILES:Brc1cc(c(O)cc1O)C(=O)N3Cc2ccccc2C3
InChi:InChI=1S/C15H12BrNO3/c16-12-5-11(13(18)6-14(12)19)15(20)17-7-9-3-1-2-4-10(9)8-17/h1-6,18-19H,7-8H2
Definition date:2013-09-13
Last modified:2013-12-27
Release date:2014-01-01
Identifier:(5-bromo-2,4-dihydroxyphenyl)(1,3-dihydro-2H-isoindol-2-yl)methanone
PV2
PV2
Name:4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol
Formula:C14 H13 N O4 S
SMILES:O=S(=O)(c1ccc(O)cc1O)N3Cc2ccccc2C3
InChi:InChI=1S/C14H13NO4S/c16-12-5-6-14(13(17)7-12)20(18,19)15-8-10-3-1-2-4-11(10)9-15/h1-7,16-17H,8-9H2
Definition date:2013-09-13
Last modified:2013-12-27
Release date:2014-01-01
Identifier:4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzene-1,3-diol
PV8
PV8
Name:4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
Formula:C14 H13 N O5 S
SMILES:O=S(=O)(c1ccc(O)cc1O)N3Cc2ccc(O)cc2C3
InChi:InChI=1S/C14H13NO5S/c16-11-2-1-9-7-15(8-10(9)5-11)21(19,20)14-4-3-12(17)6-13(14)18/h1-6,16-18H,7-8H2
Definition date:2013-09-13
Last modified:2013-12-27
Release date:2014-01-01
Identifier:4-[(5-hydroxy-1,3-dihydro-2H-isoindol-2-yl)sulfonyl]benzene-1,3-diol
XXK
XXK
Name:3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
Formula:C19 H17 N5 O3
SMILES:n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cc(N)cc(O)c5
InChi:InChI=1S/C19H17N5O3/c20-12-8-11(9-13(25)10-12)17-22-15-14-2-1-3-21-19(14)27-16(15)18(23-17)24-4-6-26-7-5-24/h1-3,8-10,25H,4-7,20H2
Definition date:2013-06-18
Last modified:2013-12-27
Release date:2014-01-01
Identifier:3-amino-5-[4-(morpholin-4-yl)pyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl]phenol
P68
P68
Name:1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
Formula:C18 H20 Br N3 O2
SMILES:Brc2ccc(NC(=O)NC(c1cccc(C(=NO)C)c1)(C)C)cc2
InChi:InChI=1S/C18H20BrN3O2/c1-12(22-24)13-5-4-6-14(11-13)18(2,3)21-17(23)20-16-9-7-15(19)8-10-16/h4-11,24H,1-3H3,(H2,20,21,23)/b22-12+
Definition date:2013-09-30
Last modified:2013-12-27
Release date:2014-01-01
Identifier:1-(4-bromophenyl)-3-(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)urea
YL2
YL2
Name:({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
Formula:C16 H17 N3 O6 P2 S
SMILES:O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O
InChi:InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25)
Definition date:2013-04-02
Last modified:2013-12-27
Release date:2014-01-01
Identifier:({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid)
ROE
ROE
Name:5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
Formula:C18 H16 N2 O5
SMILES:O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2ccc(OC)cc2cc3
InChi:InChI=1S/C18H16N2O5/c1-25-13-6-5-11-8-10(2-4-12(11)9-13)3-7-14-15(17(22)23)19-18(24)20-16(14)21/h2,4-6,8-9H,3,7H2,1H3,(H,22,23)(H2,19,20,21,24)
Definition date:2013-01-08
Last modified:2013-12-27
Release date:2014-01-01
Identifier:5-[2-(6-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
19T
19T
Name:(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid
Formula:C19 H18 Cl N3 O2 S
SMILES:Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
InChi:InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
Definition date:2012-11-12
Last modified:2013-12-27
Release date:2014-01-01
Identifier:(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid

223532

数据于2024-08-07公开中

PDB statisticsPDBj update infoContact PDBjnumon