BioLiP

PDB

BioLiP

PDB CCD ID:

766

Number of entries in BioLiP:

Chemical formula:

C24 H21 F N2 O3 S

InChI:

InChI=1S/C24H21FN2O3S/c25-18-6-4-15(5-7-18)16-12-20(23(29)21(28)13-16)24(30)27-9-2-1-3-19-11-17-14-26-10-8-22(17)31-19/h4-8,10-14,28-29H,1-3,9H2,(H,27,30)

InChIKey:

XWFQNEQLXCLGOK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCc3cc4cnccc4s3)F
CACTVS 3.385	Oc1cc(cc(c1O)C(=O)NCCCCc2sc3ccncc3c2)c4ccc(F)cc4
ACDLabs 12.01	N(CCCCc1sc2c(c1)cncc2)C(c3c(c(cc(c3)c4ccc(cc4)F)O)O)=O

Name:

5-(4-fluorophenyl)-2,3-dihydroxy-N-(4-thieno[3,2-c]pyridin-2-ylbutyl)benzamide;
4'-fluoro-4,5-dihydroxy-N-[4-(thieno[3,2-c]pyridin-2-yl)butyl][1,1'-biphenyl]-3-carboxamide

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).