Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
V51
V51
Name:4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
Formula:C16 H18 F4 N2 O2 S
SMILES:N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChi:InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)/t7-,8+,9-,16-
Definition date:2016-07-27
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
Y55
Y55
Name:7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
Formula:C13 H9 N O4
SMILES:N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3
InChi:InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2
Definition date:2017-02-21
Last modified:2017-08-11
Release date:2017-08-16
Identifier:7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
9OG
9OG
Name:4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Formula:C20 H20 N4
SMILES:C(Cc1ccc(C#N)cc1)NCc2ccc3c(c2)nc(N)cc3C
InChi:InChI=1S/C20H20N4/c1-14-10-20(22)24-19-11-17(6-7-18(14)19)13-23-9-8-15-2-4-16(12-21)5-3-15/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
Definition date:2017-05-23
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)benzonitrile
9OJ
9OJ
Name:4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
Formula:C21 H22 N4
SMILES:N#Cc1c(C)cc(cc1)CCNCc2cc3c(cc2)c(cc(n3)N)C
InChi:InChI=1S/C21H22N4/c1-14-9-16(3-5-18(14)12-22)7-8-24-13-17-4-6-19-15(2)10-21(23)25-20(19)11-17/h3-6,9-11,24H,7-8,13H2,1-2H3,(H2,23,25)
Definition date:2017-05-23
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(2-{[(2-amino-4-methylquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
9OM
9OM
Name:7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
Formula:C19 H22 N4
SMILES:Nc1ccc2c(n1)cc(cc2)CNCCCc3c(C)ccnc3
InChi:InChI=1S/C19H22N4/c1-14-8-10-22-13-17(14)3-2-9-21-12-15-4-5-16-6-7-19(20)23-18(16)11-15/h4-8,10-11,13,21H,2-3,9,12H2,1H3,(H2,20,23)
Definition date:2017-05-23
Last modified:2017-08-11
Release date:2017-08-16
Identifier:7-({[3-(4-methylpyridin-3-yl)propyl]amino}methyl)quinolin-2-amine
9P1
9P1
Name:7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
Formula:C19 H22 N4
SMILES:c3(N)ccc2ccc(CNCc1ccc(cc1)N(C)C)cc2n3
InChi:InChI=1S/C19H22N4/c1-23(2)17-8-4-14(5-9-17)12-21-13-15-3-6-16-7-10-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22)
Definition date:2017-05-24
Last modified:2017-08-11
Release date:2017-08-16
Identifier:7-[({[4-(dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-amine
9P7
9P7
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
Formula:C20 H20 N4
SMILES:c31nc(ccc1ccc(CNCCc2cc(c(C#N)cc2)C)c3)N
InChi:InChI=1S/C20H20N4/c1-14-10-15(2-5-18(14)12-21)8-9-23-13-16-3-4-17-6-7-20(22)24-19(17)11-16/h2-7,10-11,23H,8-9,13H2,1H3,(H2,22,24)
Definition date:2017-05-24
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-methylbenzonitrile
9PM
9PM
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
Formula:C19 H17 Cl N4
SMILES:N#Cc1ccc(cc1Cl)CCNCc2cc3c(cc2)ccc(N)n3
InChi:InChI=1S/C19H17ClN4/c20-17-9-13(1-4-16(17)11-21)7-8-23-12-14-2-3-15-5-6-19(22)24-18(15)10-14/h1-6,9-10,23H,7-8,12H2,(H2,22,24)
Definition date:2017-05-24
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)-2-chlorobenzonitrile
9TW
9TW
Name:3-chloranyl-4-fluoranyl-benzamide
Formula:C7 H5 Cl F N O
SMILES:NC(=O)c1ccc(F)c(Cl)c1
InChi:InChI=1S/C7H5ClFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
Definition date:2017-07-12
Last modified:2017-08-11
Release date:2017-08-16
Identifier:3-chloranyl-4-fluoranyl-benzamide
9VY
9VY
Name:2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
Formula:C32 H24 F2 N4 O5 S
SMILES:n4c2c(OCn3c1cccc(c1cc23)F)ccc4c7cc6c(C(NC)=O)c(c5ccc(cc5)F)oc6cc7N(C)S(C)(=O)=O
InChi:InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-21-13-20(25(37(2)44(3,40)41)15-28(21)43-31(29)17-7-9-18(33)10-8-17)23-11-12-27-30(36-23)26-14-19-22(34)5-4-6-24(19)38(26)16-42-27/h4-15H,16H2,1-3H3,(H,35,39)
Definition date:2017-06-15
Last modified:2017-08-11
Release date:2017-08-16
Identifier:2-(4-fluorophenyl)-5-(11-fluoro-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
A7Y
A7Y
Name:N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
Formula:C29 H28 Cl N3 O2
SMILES:c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
InChi:InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
Definition date:2017-07-10
Last modified:2017-08-11
Release date:2017-08-16
Identifier:N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
8VS
8VS
Name:4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Formula:C34 H39 Br N4 O4
SMILES:N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
InChi:InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
Definition date:2017-03-07
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
99E
99E
Name:~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:C21 H22 N2 O4
SMILES:CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
InChi:InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
Definition date:2017-04-28
Last modified:2017-08-11
Release date:2017-08-16
Identifier:~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
K86
K86
Name:4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
Formula:C27 H29 N5 O6 S
SMILES:COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4
InChi:InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
Definition date:2017-03-09
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
K87
K87
Name:3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
Formula:C36 H38 N6 O6 S
SMILES:COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5
InChi:InChI=1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
Definition date:2017-03-09
Last modified:2017-08-11
Release date:2017-08-16
Identifier:3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide
P64
P64
Name:7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
Formula:C20 H24 N4
SMILES:CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
InChi:InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)
Definition date:2017-05-24
Last modified:2017-08-11
Release date:2017-08-16
Identifier:7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
P94
P94
Name:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Formula:C19 H18 N4
SMILES:N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
InChi:InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
Definition date:2017-05-24
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
6YB
6YB
Name:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid
Formula:C17 H28 N10 O5
SMILES:N[CH](CCN(CCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:InChI=1S/C17H28N10O5/c18-8(16(30)31)1-3-26(4-2-22-17(20)21)5-9-11(28)12(29)15(32-9)27-7-25-10-13(19)23-6-24-14(10)27/h6-9,11-12,15,28-29H,1-5,18H2,(H,30,31)(H2,19,23,24)(H4,20,21,22)/t8-,9+,11+,12+,15+/m0/s1
Definition date:2016-07-22
Last modified:2017-08-11
Release date:2017-08-16
Identifier:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-carbamimidamidoethyl)amino]-2-azanyl-butanoic acid
6YH
6YH
Name:4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
Formula:C15 H13 N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1)C(=O)Cn2cnc3ccccc23
InChi:InChI=1S/C15H13N3O3S/c16-22(20,21)12-7-5-11(6-8-12)15(19)9-18-10-17-13-3-1-2-4-14(13)18/h1-8,10H,9H2,(H2,16,20,21)
Definition date:2016-07-26
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-[2-(benzimidazol-1-yl)ethanoyl]benzenesulfonamide
6YQ
6YQ
Name:4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
Formula:C15 H12 Cl N3 O3 S
SMILES:N[S](=O)(=O)c1ccc(cc1Cl)C(=O)Cn2cnc3ccccc23
InChi:InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)
Definition date:2016-07-27
Last modified:2017-08-11
Release date:2017-08-16
Identifier:4-[2-(benzimidazol-1-yl)ethanoyl]-2-chloranyl-benzenesulfonamide
6YU
6YU
Name:FAD-MDL72527 adduct
Formula:C39 H53 N11 O15 P2
SMILES:CC(=CC=NCCCCNC[CH]=[C]=[CH2])N1c2cc(C)c(C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6
InChi:InChI=1S/C39H53N11O15P2/c1-5-6-10-41-11-7-8-12-42-13-9-23(4)50-25-15-22(3)21(2)14-24(25)48(36-30(50)37(56)47-39(57)46-36)16-26(51)31(53)27(52)17-62-66(58,59)65-67(60,61)63-18-28-32(54)33(55)38(64-28)49-20-45-29-34(40)43-19-44-35(29)49/h6,9,13-15,19-20,26-28,31-33,38,41,51-55H,1,7-8,10-12,16-18H2,2-4H3,(H,58,59)(H,60,61)(H2,40,43,44)(H2,46,47,56,57)/b23-9+,42-13+/t26-,27+,28+,31-,32+,33+,38+/m0/s1
Definition date:2016-07-27
Last modified:2017-08-11
Release date:2017-08-16
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{S})-5-[5-[(~{E})-4-[4-(buta-2,3-dienylamino)butylimino]but-2-en-2-yl]-7,8-dimethyl-2,4-bis(oxidanylidene)-1~{H}-benzo[g]pteridin-10-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate
6Z9
6Z9
Name:3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:C18 H19 F3 N2 O5 S2
SMILES:N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
InChi:InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
Definition date:2016-07-28
Last modified:2017-08-11
Release date:2017-08-16
Identifier:2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
748
748
Name:N-[2-(dimethylamino)ethyl]-N-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
Formula:C34 H34 N8 O2
SMILES:CN(C)CCN(Cc1ccc(cc1)C(=O)Nc2ccc(C)c(Nc3nccc(n3)c4cccnc4)c2)C(=O)c5cccnc5
InChi:InChI=1S/C34H34N8O2/c1-24-8-13-29(20-31(24)40-34-37-17-14-30(39-34)27-6-4-15-35-21-27)38-32(43)26-11-9-25(10-12-26)23-42(19-18-41(2)3)33(44)28-7-5-16-36-22-28/h4-17,20-22H,18-19,23H2,1-3H3,(H,38,43)(H,37,39,40)
Definition date:2016-08-23
Last modified:2017-08-11
Release date:2017-08-16
Identifier:~{N}-[2-(dimethylamino)ethyl]-~{N}-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]pyridine-3-carboxamide
79F
79F
Name:(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
Formula:C18 H28 N3 O8 P
SMILES:CC(C)C[CH](NC(=O)[CH](CO)N[P](O)(=O)CNC(=O)OCc1ccccc1)C(O)=O
InChi:InChI=1S/C18H28N3O8P/c1-12(2)8-14(17(24)25)20-16(23)15(9-22)21-30(27,28)11-19-18(26)29-10-13-6-4-3-5-7-13/h3-7,12,14-15,22H,8-11H2,1-2H3,(H,19,26)(H,20,23)(H,24,25)(H2,21,27,28)/t14-,15-/m0/s1
Definition date:2016-09-16
Last modified:2017-08-11
Release date:2017-08-16
Identifier:(2~{S})-4-methyl-2-[[(2~{S})-3-oxidanyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]propanoyl]amino]pentanoic acid
7BF
7BF
Name:5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
Formula:C19 H18 N6 O
SMILES:C1C[CH](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
InChi:InChI=1S/C19H18N6O/c1-3-14-11-20-8-6-16(14)17(5-1)26-12-15-4-2-10-24(15)18-7-9-21-19-22-13-23-25(18)19/h1,3,5-9,11,13,15H,2,4,10,12H2/t15-/m1/s1
Definition date:2016-09-29
Last modified:2017-08-11
Release date:2017-08-16
Identifier:5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline

224004

数据于2024-08-21公开中

PDB statisticsPDBj update infoContact PDBjnumon