BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9I

Number of entries in BioLiP:

Chemical formula:

C16 H12 F N O3 S

InChI:

InChI=1S/C16H12FNO3S/c17-12-3-1-2-10-11(7-18-16(10)12)9-6-14(22-8-9)13(19)4-5-15(20)21/h1-3,6-8,18H,4-5H2,(H,20,21)

InChIKey:

RRFCNGVALXBCPS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc23
OpenEye OEToolkits 2.0.7	c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CCC(=O)O

Name:

4-[4-(7-fluoranyl-1H-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid;
SCHEMBL23330381

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).