BioLiP

PDB

BioLiP

PDB CCD ID:

RKI

Number of entries in BioLiP:

Chemical formula:

C16 H13 N3 O3 S

InChI:

InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)

InChIKey:

VCJDDYFVULHGFW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O
CACTVS 3.385	OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1

Name:

(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic 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).