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

9RL

Summary
Name:(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
Formula:C18 H18 Cl N3 O
Formal charge:0
Formula weight:327.808 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2R,3S)-4-(4-chlorophenyl)-2-phenyl-3-(1H-1,2,4-triazol-1-yl)butan-2-ol
OpenEye OEToolkits2.0.6(2~{R},3~{S})-4-(4-chlorophenyl)-2-phenyl-3-(1,2,4-triazol-1-yl)butan-2-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C(C(C)(O)c1ccccc1)n2cncn2)c3ccc(cc3)Cl
InChIInChI1.03InChI=1S/C18H18ClN3O/c1-18(23,15-5-3-2-4-6-15)17(22-13-20-12-21-22)11-14-7-9-16(19)10-8-14/h2-10,12-13,17,23H,11H2,1H3/t17-,18+/m0/s1
InChIKeyInChI1.03YULDTPKHZNKFEY-ZWKOTPCHSA-N
SMILES_CANONICALCACTVS3.385C[C@](O)([C@H](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
SMILESCACTVS3.385C[C](O)([CH](Cc1ccc(Cl)cc1)n2cncn2)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.6C[C@@](c1ccccc1)([C@H](Cc2ccc(cc2)Cl)n3cncn3)O
SMILESOpenEye OEToolkits2.0.6CC(c1ccccc1)(C(Cc2ccc(cc2)Cl)n3cncn3)O

218853

건을2024-04-24부터공개중

PDB statisticsPDBj update infoContact PDBjnumon