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

P0F

Summary
Name:3-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
Formula:C15 H12 Cl F N4 O
Formal charge:0
Formula weight:318.733 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-(5-{[(2-chloro-6-fluorophenyl)methyl]amino}-4H-1,2,4-triazol-3-yl)phenol
OpenEye OEToolkits2.0.43-[5-[(2-chloranyl-6-fluoranyl-phenyl)methylamino]-4~{H}-1,2,4-triazol-3-yl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1cccc(F)c1CNc2nnc(n2)c3cc(O)ccc3
InChIInChI1.03InChI=1S/C15H12ClFN4O/c16-12-5-2-6-13(17)11(12)8-18-15-19-14(20-21-15)9-3-1-4-10(22)7-9/h1-7,22H,8H2,(H2,18,19,20,21)
InChIKeyInChI1.03AAAVVDAKZZKRGS-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
SMILESCACTVS3.385Oc1cccc(c1)c2[nH]c(NCc3c(F)cccc3Cl)nn2
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F
SMILESOpenEye OEToolkits2.0.4c1cc(cc(c1)O)c2[nH]c(nn2)NCc3c(cccc3Cl)F

222624

건을2024-07-17부터공개중

PDB statisticsPDBj update infoContact PDBjnumon