SEQ2FUN

BioLiP

PDB CCD ID: 7UG
Number of entries in BioLiP: 2
Chemical formula: C31 H31 N O4 S
InChI: InChI=1S/C31H31NO4S/c33-30(34)13-5-2-8-19-36-29-12-7-6-11-27(29)22-32(21-24-9-3-1-4-10-24)31(35)26-16-14-25(15-17-26)28-18-20-37-23-28/h1,3-4,6-7,9-12,14-18,20,23H,2,5,8,13,19,21-22H2,(H,33,34)
InChIKey: LCUAKWMXLAJBQD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(CN(Cc1ccccc1)C(c3ccc(c2cscc2)cc3)=O)c(ccc4)OCCCCCC(=O)O
CACTVS 3.385OC(=O)CCCCCOc1ccccc1CN(Cc2ccccc2)C(=O)c3ccc(cc3)c4cscc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CN(Cc2ccccc2OCCCCCC(=O)O)C(=O)c3ccc(cc3)c4ccsc4
Name:6-[2-({benzyl[4-(thiophen-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).