Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

1DX

Summary
Name:4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
Formula:C35 H33 F4 N O5
Formal charge:0
Formula weight:623.634 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
OpenEye OEToolkits1.7.64-[[2-[5-fluoranyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl-(5-oxidanyl-5-oxidanylidene-pentyl)amino]methyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(c2ccc(cc2)C(F)(F)F)cc3
InChIInChI1.03InChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)
InChIKeyInChI1.03CRQMDXFUKDWARU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O
SMILESCACTVS3.370OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(ccc1C[N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O

246704

PDB entries from 2025-12-24

PDB statisticsPDBj update infoContact PDBjnumon