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

7I0

Summary
Name:(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
Formula:C26 H20 Cl F N2 O2
Formal charge:0
Formula weight:446.901 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2E)-3-{4-[(1E)-2-(2-chloro-4-fluorophenyl)-1-(2H-indazol-5-yl)but-1-en-1-yl]phenyl}prop-2-enoic acid
OpenEye OEToolkits2.0.7(~{E})-3-[4-[(~{E})-2-(2-chloranyl-4-fluoranyl-phenyl)-1-(2~{H}-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)/C=C/c1ccc(cc1)C(/c1cc2c[NH]nc2cc1)=C(/CC)c1ccc(F)cc1Cl
InChIInChI1.03InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
InChIKeyInChI1.03BURHGPHDEVGCEZ-KJGLQBJMSA-N
SMILES_CANONICALCACTVS3.385CC\C(c1ccc(F)cc1Cl)=C(c2ccc(\C=C\C(O)=O)cc2)/c3ccc4n[nH]cc4c3
SMILESCACTVS3.385CCC(c1ccc(F)cc1Cl)=C(c2ccc(C=CC(O)=O)cc2)c3ccc4n[nH]cc4c3
SMILES_CANONICALOpenEye OEToolkits2.0.7CC/C(=C(/c1ccc(cc1)/C=C/C(=O)O)\c2ccc3c(c2)c[nH]n3)/c4ccc(cc4Cl)F
SMILESOpenEye OEToolkits2.0.7CCC(=C(c1ccc(cc1)C=CC(=O)O)c2ccc3c(c2)c[nH]n3)c4ccc(cc4Cl)F

222415

PDB entries from 2024-07-10

PDB statisticsPDBj update infoContact PDBjnumon