Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

A1ABH

Summary
Name:(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
Formula:C14 H10 Cl F N2 O
Formal charge:0
Formula weight:276.693 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
OpenEye OEToolkits2.0.7(2~{S})-2-(2-chloranyl-6-fluoranyl-phenyl)-2,3-dihydro-1~{H}-quinazolin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Fc1cccc(Cl)c1C1Nc2ccccc2C(=O)N1
InChIInChI1.06InChI=1S/C14H10ClFN2O/c15-9-5-3-6-10(16)12(9)13-17-11-7-2-1-4-8(11)14(19)18-13/h1-7,13,17H,(H,18,19)/t13-/m0/s1
InChIKeyInChI1.06DUZLGCVFNSELGL-ZDUSSCGKSA-N
SMILES_CANONICALCACTVS3.385Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2
SMILESCACTVS3.385Fc1cccc(Cl)c1[CH]2NC(=O)c3ccccc3N2
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F

222926

数据于2024-07-24公开中

PDB statisticsPDBj update infoContact PDBjnumon