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BioLiP Library

PDB CCD ID: 6CA
Number of entries in BioLiP: 2
Chemical formula: C32 H31 N O6
InChI: InChI=1S/C32H31NO6/c34-31(35)25-11-9-23(10-12-25)24-13-17-27(18-14-24)38-21-5-1-2-6-22-39-28-19-15-26(16-20-28)33-30-8-4-3-7-29(30)32(36)37/h3-4,7-20,33H,1-2,5-6,21-22H2,(H,34,35)(H,36,37)
InChIKey: OREPXZDJHRAREJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)c1ccc(cc1)c4ccc(OCCCCCCOc2ccc(cc2)Nc3ccccc3C(=O)O)cc4
CACTVS 3.341OC(=O)c1ccc(cc1)c2ccc(OCCCCCCOc3ccc(Nc4ccccc4C(O)=O)cc3)cc2
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C(=O)O)Nc2ccc(cc2)OCCCCCCOc3ccc(cc3)c4ccc(cc4)C(=O)O
Name:4'-{6-[4-(2-CARBOXYPHENYLAMINO)-PHENOXY]-HEXYLOXY}-BIPHENYL-4-CARBOXYLIC ACID
ZINC: ZINC000016052039
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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