SEQ2FUN

BioLiP

PDB CCD ID: 7V1
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N O5
InChI: InChI=1S/C27H31NO5/c1-20(2)28(27(31)22-15-13-21(14-16-22)24-11-8-18-33-24)19-23-9-5-6-10-25(23)32-17-7-3-4-12-26(29)30/h5-6,8-11,13-16,18,20H,3-4,7,12,17,19H2,1-2H3,(H,29,30)
InChIKey: XNLSXTBQKZPGIP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c3c(CN(C(C)C)C(c1ccc(cc1)c2ccco2)=O)c(OCCCCCC(=O)O)ccc3
CACTVS 3.385CC(C)N(Cc1ccccc1OCCCCCC(O)=O)C(=O)c2ccc(cc2)c3occc3
OpenEye OEToolkits 2.0.6CC(C)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c2ccc(cc2)c3ccco3
Name:6-[2-({[4-(furan-2-yl)benzene-1-carbonyl](propan-2-yl)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).