SEQ2FUN

BioLiP

PDB CCD ID: 7UA
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N O5
InChI: InChI=1S/C27H29NO5/c29-26(30)8-2-1-5-16-33-25-7-4-3-6-22(25)18-28(24-13-14-24)27(31)21-11-9-20(10-12-21)23-15-17-32-19-23/h3-4,6-7,9-12,15,17,19,24H,1-2,5,8,13-14,16,18H2,(H,29,30)
InChIKey: JXTGKWHQFWZAGE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(CN(C1CC1)C(c3ccc(c2cocc2)cc3)=O)c(ccc4)OCCCCCC(O)=O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(C2CC2)C(=O)c3ccc(cc3)c4cocc4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)CN(C2CC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
Name:6-[2-({cyclopropyl[4-(furan-3-yl)benzene-1-carbonyl]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).