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

62V

Summary
Name:6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
Formula:C18 H13 Cl N2 O
Formal charge:0
Formula weight:308.762 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine
OpenEye OEToolkits2.0.46-(4-chlorophenyl)-1-methyl-4~{H}-[1,2]oxazolo[5,4-d][2]benzazepine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1c(ccc(c1)Cl)C=2c4c(c3c(CN=2)onc3C)cccc4
InChIInChI1.03InChI=1S/C18H13ClN2O/c1-11-17-14-4-2-3-5-15(14)18(20-10-16(17)22-21-11)12-6-8-13(19)9-7-12/h2-9H,10H2,1H3
InChIKeyInChI1.03LVBAGZIAQBWUJP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12
SMILESCACTVS3.385Cc1noc2CN=C(c3ccc(Cl)cc3)c4ccccc4c12
SMILES_CANONICALOpenEye OEToolkits2.0.4Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)Cl
SMILESOpenEye OEToolkits2.0.4Cc1c-2c(on1)CN=C(c3c2cccc3)c4ccc(cc4)Cl

225946

PDB entries from 2024-10-09

PDB statisticsPDBj update infoContact PDBjnumon