Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
85V
85V
Name:1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
Formula:C23 H23 Cl N2 O5
SMILES:c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5C4C(C(CO4)O)OC5)Cl)c6
InChi:InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1
Definition date:2017-01-06
Last modified:2017-05-12
Release date:2017-05-17
Identifier:1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
6NU
6NU
Name:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
Formula:C19 H19 F2 N5 O2
SMILES:CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34
InChi:InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1
Definition date:2016-05-11
Last modified:2017-05-12
Release date:2017-05-17
Identifier:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
8FV
8FV
Name:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
Formula:C26 H21 N5 O2
SMILES:Cc6c(c3c(OC)cc2c1c(nc(nc1nc2c3)C)c5ccnc4ccccc45)c(C)no6
InChi:InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
Definition date:2017-02-02
Last modified:2017-05-12
Release date:2017-05-17
Identifier:7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indole
91V
91V
Name:N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
Formula:C27 H32 N6 O
SMILES:C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5
InChi:InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
Definition date:2017-03-27
Last modified:2017-04-28
Release date:2017-05-03
Identifier:N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine
8FM
8FM
Name:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:C30 H40 N2 O8 S
SMILES:c5c(S(=O)(N(CC(C)C)CC(O)C(NC(OC2C1COC3C(C1)C2CO3)=O)Cc4ccccc4)=O)ccc(c5)OC
InChi:InChI=1S/C30H40N2O8S/c1-19(2)15-32(41(35,36)23-11-9-22(37-3)10-12-23)16-27(33)26(13-20-7-5-4-6-8-20)31-30(34)40-28-21-14-24-25(28)18-39-29(24)38-17-21/h4-12,19,21,24-29,33H,13-18H2,1-3H3,(H,31,34)/t21-,24-,25-,26+,27-,28+,29+/m1/s1
Definition date:2017-02-02
Last modified:2017-04-28
Release date:2017-05-03
Identifier:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
92N
92N
Name:4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
Formula:C14 H11 B O4
SMILES:OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12
InChi:InChI=1S/C14H11BO4/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-8,17H,9H2
Definition date:2017-04-10
Last modified:2017-04-14
Release date:2017-04-19
Identifier:4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
8LY
8LY
Name:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
Formula:C23 H22 Cl F N6
SMILES:c5c(Cl)cc(c4cc(Nc1c3c(ncc1)cn(CC2CCNCC2)n3)ccn4)c(F)c5
InChi:InChI=1S/C23H22ClFN6/c24-16-1-2-19(25)18(11-16)21-12-17(5-9-27-21)29-20-6-10-28-22-14-31(30-23(20)22)13-15-3-7-26-8-4-15/h1-2,5-6,9-12,14-15,26H,3-4,7-8,13H2,(H,27,29)
Definition date:2017-02-15
Last modified:2017-04-07
Release date:2017-04-12
Identifier:N-[2-(5-chloro-2-fluorophenyl)pyridin-4-yl]-2-[(piperidin-4-yl)methyl]-2H-pyrazolo[4,3-b]pyridin-7-amine
8R4
8R4
Name:2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
Formula:C25 H21 N O3
SMILES:c1(c(C(O)=O)ccc(c1)c2coc3ncc(cc23)c4ccccc4)C5CCCC5
InChi:InChI=1S/C25H21NO3/c27-25(28)20-11-10-18(12-21(20)17-8-4-5-9-17)23-15-29-24-22(23)13-19(14-26-24)16-6-2-1-3-7-16/h1-3,6-7,10-15,17H,4-5,8-9H2,(H,27,28)
Definition date:2017-03-03
Last modified:2017-03-24
Release date:2017-03-29
Identifier:2-cyclopentyl-4-(5-phenylfuro[2,3-b]pyridin-3-yl)benzoic acid
6C1
6C1
Name:{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
Formula:C13 H12 B Cl O3
SMILES:c1(c(cccc1)OCc2cccc(Cl)c2)B(O)O
InChi:InChI=1S/C13H12BClO3/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8,16-17H,9H2
Definition date:2016-03-08
Last modified:2017-03-10
Release date:2017-03-15
Identifier:{2-[(3-chlorophenyl)methoxy]phenyl}boronic acid
7NG
7NG
Name:5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
Formula:C28 H29 F N4 O3
SMILES:c24oc(c1ccc(cc1)F)c(C(=O)NC)c2cc(c3cccc(c3)C(=O)NC(C)(C)C)c(n4)NCC
InChi:InChI=1S/C28H29FN4O3/c1-6-31-24-20(17-8-7-9-18(14-17)25(34)33-28(2,3)4)15-21-22(26(35)30-5)23(36-27(21)32-24)16-10-12-19(29)13-11-16/h7-15H,6H2,1-5H3,(H,30,35)(H,31,32)(H,33,34)
Definition date:2016-11-21
Last modified:2017-03-10
Release date:2017-03-15
Identifier:5-[3-(tert-butylcarbamoyl)phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
8TJ
8TJ
Name:N-methylthieno[2,3-b]pyridine-2-carboxamide
Formula:C9 H8 N2 O S
SMILES:N(C(=O)c2cc1c(nccc1)s2)C
InChi:InChI=1S/C9H8N2OS/c1-10-8(12)7-5-6-3-2-4-11-9(6)13-7/h2-5H,1H3,(H,10,12)
Definition date:2017-03-03
Last modified:2017-03-10
Release date:2017-03-15
Identifier:N-methylthieno[2,3-b]pyridine-2-carboxamide
7BZ
7BZ
Name:N,N-dimethylboranamine
Formula:C2 H8 B N
SMILES:BN(C)C
InChi:InChI=1S/C2H8BN/c1-4(2)3/h3H2,1-2H3
Definition date:2016-09-30
Last modified:2017-03-03
Release date:2017-03-08
Identifier:N,N-dimethylboranamine
6NS
6NS
Name:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
Formula:C18 H19 F2 N5 O2
SMILES:CC(C)(C)[CH](CC(O)=O)Nc1nc(ncc1F)c2c[nH]c3ncc(F)cc23
InChi:InChI=1S/C18H19F2N5O2/c1-18(2,3)13(5-14(26)27)24-17-12(20)8-23-16(25-17)11-7-22-15-10(11)4-9(19)6-21-15/h4,6-8,13H,5H2,1-3H3,(H,21,22)(H,26,27)(H,23,24,25)/t13-/m1/s1
Definition date:2016-05-11
Last modified:2017-02-24
Release date:2017-03-01
Identifier:(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
79C
79C
Name:4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
Formula:C27 H35 F2 N7 O3
SMILES:c2c(C(=O)NC1CCN(CC1)C)ccc(c2OC)Nc3ncc4c(n3)N(CC(C(N4C)=O)(F)F)C5CCCC5
InChi:InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
Definition date:2016-09-15
Last modified:2017-02-17
Release date:2017-02-22
Identifier:4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
6W0
6W0
Name:~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
Formula:C16 H16 N2 O2 S
SMILES:COCc1cccc(NC(=O)c2cc3sccc3n2C)c1
InChi:InChI=1S/C16H16N2O2S/c1-18-13-6-7-21-15(13)9-14(18)16(19)17-12-5-3-4-11(8-12)10-20-2/h3-9H,10H2,1-2H3,(H,17,19)
Definition date:2016-07-08
Last modified:2017-02-17
Release date:2017-02-22
Identifier:~{N}-[3-(methoxymethyl)phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
6W1
6W1
Name:4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
Formula:C26 H27 N3 O3 S
SMILES:Cn1c(cc2sccc12)C(=O)Nc3ccccc3COc4ccc(OC[CH]5CCNC5)cc4
InChi:InChI=1S/C26H27N3O3S/c1-29-23-11-13-33-25(23)14-24(29)26(30)28-22-5-3-2-4-19(22)17-32-21-8-6-20(7-9-21)31-16-18-10-12-27-15-18/h2-9,11,13-14,18,27H,10,12,15-17H2,1H3,(H,28,30)/t18-/m1/s1
Definition date:2016-07-08
Last modified:2017-02-17
Release date:2017-02-22
Identifier:4-methyl-~{N}-[2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
6W3
6W3
Name:4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
Formula:C27 H29 N3 O3 S
SMILES:CN1CCC(CC1)Oc2ccc(OCc3ccccc3NC(=O)c4cc5sccc5n4C)cc2
InChi:InChI=1S/C27H29N3O3S/c1-29-14-11-22(12-15-29)33-21-9-7-20(8-10-21)32-18-19-5-3-4-6-23(19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,28,31)
Definition date:2016-07-08
Last modified:2017-02-17
Release date:2017-02-22
Identifier:4-methyl-~{N}-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
6X0
6X0
Name:4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
Formula:C29 H33 N3 O4 S
SMILES:CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[CH]5CCNC5)cc4
InChi:InChI=1S/C29H33N3O4S/c1-3-32-26-12-14-37-28(26)15-27(32)29(33)31-25-6-4-5-21(18-34-2)24(25)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1
Definition date:2016-07-12
Last modified:2017-02-17
Release date:2017-02-22
Identifier:4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
6X3
6X3
Name:4-methyl-N-[4-[[4-[(1-methyl-4-piperidyl)oxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
Formula:C27 H29 N3 O3 S
SMILES:CN1CCC(CC1)Oc2ccc(OCc3ccc(NC(=O)c4cc5sccc5n4C)cc3)cc2
InChi:InChI=1S/C27H29N3O3S/c1-29-14-11-23(12-15-29)33-22-9-7-21(8-10-22)32-18-19-3-5-20(6-4-19)28-27(31)25-17-26-24(30(25)2)13-16-34-26/h3-10,13,16-17,23H,11-12,14-15,18H2,1-2H3,(H,28,31)
Definition date:2016-07-12
Last modified:2017-02-17
Release date:2017-02-22
Identifier:4-methyl-~{N}-[4-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
6X5
6X5
Name:~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
Formula:C29 H33 N3 O4 S
SMILES:CCOCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc4ccc(OC[CH]5CCNC5)cc4
InChi:InChI=1S/C29H33N3O4S/c1-3-34-18-21-5-4-6-25(31-29(33)27-15-28-26(32(27)2)12-14-37-28)24(21)19-36-23-9-7-22(8-10-23)35-17-20-11-13-30-16-20/h4-10,12,14-15,20,30H,3,11,13,16-19H2,1-2H3,(H,31,33)/t20-/m1/s1
Definition date:2016-07-12
Last modified:2017-02-17
Release date:2017-02-22
Identifier:~{N}-[3-(ethoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]-4-methyl-thieno[3,2-b]pyrrole-5-carboxamide
82V
82V
Name:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
Formula:C19 H17 N O5 S
SMILES:C1COCCN1C2=CC(c3c(O2)c(cs3)c5ccc4OCCOc4c5)=O
InChi:InChI=1S/C19H17NO5S/c21-14-10-17(20-3-5-22-6-4-20)25-18-13(11-26-19(14)18)12-1-2-15-16(9-12)24-8-7-23-15/h1-2,9-11H,3-8H2
Definition date:2016-12-20
Last modified:2017-02-03
Release date:2017-02-08
Identifier:3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(morpholin-4-yl)-7H-thieno[3,2-b]pyran-7-one
82Y
82Y
Name:N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
Formula:C18 H16 N2 O5 S
SMILES:c1cc(ccc1C(NO)=O)c2c3c(sc2)C(C=C(O3)N4CCOCC4)=O
InChi:InChI=1S/C18H16N2O5S/c21-14-9-15(20-5-7-24-8-6-20)25-16-13(10-26-17(14)16)11-1-3-12(4-2-11)18(22)19-23/h1-4,9-10,23H,5-8H2,(H,19,22)
Definition date:2016-12-20
Last modified:2017-02-03
Release date:2017-02-08
Identifier:N-hydroxy-4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzamide
837
837
Name:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
Formula:C20 H19 N O5 S
SMILES:c1cc(C(OCC)=O)ccc1c2csc4c2OC(N3CCOCC3)=CC4=O
InChi:InChI=1S/C20H19NO5S/c1-2-25-20(23)14-5-3-13(4-6-14)15-12-27-19-16(22)11-17(26-18(15)19)21-7-9-24-10-8-21/h3-6,11-12H,2,7-10H2,1H3
Definition date:2016-12-20
Last modified:2017-02-03
Release date:2017-02-08
Identifier:ethyl 4-[5-(morpholin-4-yl)-7-oxo-7H-thieno[3,2-b]pyran-3-yl]benzoate
N56
N56
Name:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
Formula:C18 H18 Cl3 N5
SMILES:Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl
InChi:InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1
Definition date:2016-04-04
Last modified:2017-01-20
Release date:2017-01-25
Identifier:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
N93
N93
Name:5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine
Formula:C16 H16 Cl3 N5
SMILES:Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl
InChi:InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)
Definition date:2016-04-04
Last modified:2017-01-20
Release date:2017-01-25
Identifier:N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(3,5-dichlorophenyl)methyl]-N~1~-methylethane-1,2-diamine

223532

数据于2024-08-07公开中

PDB statisticsPDBj update infoContact PDBjnumon