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BioLiP Library

PDB CCD ID: 7SM
Number of entries in BioLiP: 2
Chemical formula: C30 H33 N O5
InChI: InChI=1S/C30H33NO5/c1-35-27-10-7-9-24(20-27)22-13-15-23(16-14-22)30(34)31(26-17-18-26)21-25-8-4-5-11-28(25)36-19-6-2-3-12-29(32)33/h4-5,7-11,13-16,20,26H,2-3,6,12,17-19,21H2,1H3,(H,32,33)
InChIKey: LOAQBTNAQOXHNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(CN(C1CC1)C(c3ccc(c2cccc(c2)OC)cc3)=O)c(OCCCCCC(=O)O)ccc4
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4
CACTVS 3.385COc1cccc(c1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(O)=O)C4CC4
Name:6-(2-{[cyclopropyl(3'-methoxy[1,1'-biphenyl]-4-carbonyl)amino]methyl}phenoxy)hexanoic acid
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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