SEQ2FUN

BioLiP

PDB CCD ID: 7U1
Number of entries in BioLiP: 2
Chemical formula: C29 H31 N O4
InChI: InChI=1S/C29H31NO4/c31-28(32)13-5-2-8-20-34-27-12-7-6-11-25(27)21-30(26-18-19-26)29(33)24-16-14-23(15-17-24)22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,26H,2,5,8,13,18-21H2,(H,31,32)
InChIKey: XWRSFMVWMRKGCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1cccc(c1CN(C2CC2)C(c3ccc(cc3)c4ccccc4)=O)OCCCCCC(O)=O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)C(=O)N(Cc3ccccc3OCCCCCC(=O)O)C4CC4
Name:6-(2-{[([1,1'-biphenyl]-4-carbonyl)(cyclopropyl)amino]methyl}phenoxy)hexanoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • 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).