BioLiP

PDB

BioLiP

PDB CCD ID:

0A4

Number of entries in BioLiP:

Chemical formula:

C14 H14 N2 O5 S2

InChI:

InChI=1S/C14H14N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h2-4,11-12H,1,5-6H2,(H,15,17)(H,18,19)(H,20,21)/t11-,12+/m0/s1

InChIKey:

PYSTWTYTGVRHPO-NWDGAFQWSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2SCC(=C)C(=N2)C(O)=O
ACDLabs 10.04	O=C(O)C(NC(=O)Cc1sccc1)C2N=C(\C(=C)CS2)C(=O)O
OpenEye OEToolkits 1.5.0	C=C1CSC(N=C1C(=O)O)C(C(=O)O)NC(=O)Cc2cccs2
OpenEye OEToolkits 1.5.0	C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)Cc2cccs2
CACTVS 3.341	OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@H]2SCC(=C)C(=N2)C(O)=O

Name:

(2R)-2-{(R)-carboxy[(thiophen-2-ylacetyl)amino]methyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

ZINC:

ZINC000058632653

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).