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

YPU

Summary
Name:5-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
Formula:C18 H15 Br F N3 O2
Formal charge:0
Formula weight:404.233 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-bromo-N-{[(5P)-2-fluoro-5-(1-methyl-1H-pyrazol-4-yl)phenyl]methyl}-2-hydroxybenzamide
OpenEye OEToolkits2.0.75-bromanyl-~{N}-[[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-2-oxidanyl-benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cn1cc(cn1)c1cc(CNC(=O)c2cc(Br)ccc2O)c(F)cc1
InChIInChI1.06InChI=1S/C18H15BrFN3O2/c1-23-10-13(9-22-23)11-2-4-16(20)12(6-11)8-21-18(25)15-7-14(19)3-5-17(15)24/h2-7,9-10,24H,8H2,1H3,(H,21,25)
InChIKeyInChI1.06JGBYCTRORHGCLI-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2
SMILESCACTVS3.385Cn1cc(cn1)c2ccc(F)c(CNC(=O)c3cc(Br)ccc3O)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F
SMILESOpenEye OEToolkits2.0.7Cn1cc(cn1)c2ccc(c(c2)CNC(=O)c3cc(ccc3O)Br)F

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon