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

LFD

Summary
Name:(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
Formula:C28 H25 Cl4 N5 O2
Formal charge:0
Formula weight:605.342 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1R)-1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl {4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl}carbamate
OpenEye OEToolkits1.7.6[(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-yl-ethyl] N-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1Cl)N5CCN(c2ccc(cc2)NC(=O)OC(c3ccc(Cl)cc3Cl)Cn4ccnc4)CC5
InChIInChI1.03InChI=1S/C28H25Cl4N5O2/c29-19-1-7-23(25(31)15-19)27(17-35-10-9-33-18-35)39-28(38)34-20-2-4-21(5-3-20)36-11-13-37(14-12-36)22-6-8-24(30)26(32)16-22/h1-10,15-16,18,27H,11-14,17H2,(H,34,38)/t27-/m0/s1
InChIKeyInChI1.03RKYWJGOKHMLHHS-MHZLTWQESA-N
SMILES_CANONICALCACTVS3.385Clc1ccc([C@H](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
SMILESCACTVS3.385Clc1ccc([CH](Cn2ccnc2)OC(=O)Nc3ccc(cc3)N4CCN(CC4)c5ccc(Cl)c(Cl)c5)c(Cl)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1NC(=O)O[C@@H](Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1NC(=O)OC(Cn2ccnc2)c3ccc(cc3Cl)Cl)N4CCN(CC4)c5ccc(c(c5)Cl)Cl

219140

PDB entries from 2024-05-01

PDB statisticsPDBj update infoContact PDBjnumon