BioLiP

PDB

BioLiP

PDB CCD ID:

LNY

Number of entries in BioLiP:

Chemical formula:

C17 H14 O5 S

InChI:

InChI=1S/C17H14O5S/c18-5-1-2-14-3-4-15(23-14)13-7-11(9-16(19)20)6-12(8-13)10-17(21)22/h3-4,6-8,18H,5,9-10H2,(H,19,20)(H,21,22)

InChIKey:

GUHLJLFVRKYNRL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC#Cc1sc(cc1)c2cc(CC(O)=O)cc(CC(O)=O)c2
OpenEye OEToolkits 2.0.4	c1cc(sc1C#CCO)c2cc(cc(c2)CC(=O)O)CC(=O)O
ACDLabs 12.01	C(C(=O)O)c1cc(cc(c1)c2ccc(s2)C#CCO)CC(O)=O

Name:

2,2'-(5-(5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl)-1,3-phenylene)diacetic acid

ChEMBL:

CHEMBL3810161

ZINC:

ZINC000584905616

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).