Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

HI0

Summary
Name:(R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)piperazin-1-yl)quinazolin-4-yl)-4-(4-(dimethylamino)-1-(phenylthio)butan-2-ylamino)-3-nitrobenzenesulfonamide
Formula:C43 H45 Cl N8 O4 S2
Formal charge:0
Formula weight:837.452 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-(7-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}quinazolin-4-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
OpenEye OEToolkits1.7.0N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-benzenesulfonamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)Nc7ncnc6cc(N5CCN(Cc4c(c3ccc(Cl)cc3)cccc4)CC5)ccc67
SMILES_CANONICALCACTVS3.370CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
SMILESCACTVS3.370CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
SMILES_CANONICALOpenEye OEToolkits1.7.0CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
SMILESOpenEye OEToolkits1.7.0CN(C)CCC(CSc1ccccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)Nc3c4ccc(cc4ncn3)N5CCN(CC5)Cc6ccccc6c7ccc(cc7)Cl
InChIInChI1.03InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
InChIKeyInChI1.03LLJSSTLCMHGPSB-UUWRZZSWSA-N

222415

건을2024-07-10부터공개중

PDB statisticsPDBj update infoContact PDBjnumon