BioLiP

PDB

BioLiP

PDB CCD ID:

RQR

Number of entries in BioLiP:

Chemical formula:

C13 H11 N3 O3 S

InChI:

InChI=1S/C13H11N3O3S/c17-11(16-8-2-1-7(5-8)13(18)19)10-9-3-4-20-12(9)15-6-14-10/h1-4,6-8H,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1

InChIKey:

QXCOOMUNLBGYCR-SFYZADRCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)C=C1
ACDLabs 12.01	O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc12
OpenEye OEToolkits 2.0.7	c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O
OpenEye OEToolkits 2.0.7	c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=C3)C(=O)O
CACTVS 3.385	OC(=O)[CH]1C[CH](NC(=O)c2ncnc3sccc23)C=C1

Name:

(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic 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).