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SummaryGeometryRelated PDB entries

XHF

Summary
Name:2,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
Formula:C13 H12 Br2 N2 O
Formal charge:0
Formula weight:372.055 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012,6-dibromo-4-[(E)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethenyl]phenol
OpenEye OEToolkits2.0.72,6-bis(bromanyl)-4-[(~{E})-2-(3,5-dimethyl-1~{H}-pyrazol-4-yl)ethenyl]phenol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1n[NH]c(C)c1/C=C/c1cc(Br)c(O)c(Br)c1
InChIInChI1.06InChI=1S/C13H12Br2N2O/c1-7-10(8(2)17-16-7)4-3-9-5-11(14)13(18)12(15)6-9/h3-6,18H,1-2H3,(H,16,17)/b4-3+
InChIKeyInChI1.06XZGHAJHJHNISEB-ONEGZZNKSA-N
SMILES_CANONICALCACTVS3.385Cc1[nH]nc(C)c1\C=C\c2cc(Br)c(O)c(Br)c2
SMILESCACTVS3.385Cc1[nH]nc(C)c1C=Cc2cc(Br)c(O)c(Br)c2
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1c(c(n[nH]1)C)/C=C/c2cc(c(c(c2)Br)O)Br
SMILESOpenEye OEToolkits2.0.7Cc1c(c(n[nH]1)C)C=Cc2cc(c(c(c2)Br)O)Br

225946

PDB entries from 2024-10-09

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