BioLiP

PDB

BioLiP

PDB CCD ID:

51Q

Number of entries in BioLiP:

Chemical formula:

C6 H7 N3 O4 S

InChI:

InChI=1S/C6H7N3O4S/c1-2(5(11)12)14-4-3(10)7-6(13)9-8-4/h2H,1H3,(H,11,12)(H2,7,9,10,13)/t2-/m0/s1

InChIKey:

RHHZZMNGKMZLIA-REOHCLBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C(=O)O)SC1=NN=C(NC1=O)O
CACTVS 3.385	C[C@H](SC1=NN=C(O)NC1=O)C(O)=O
CACTVS 3.385	C[CH](SC1=NN=C(O)NC1=O)C(O)=O
OpenEye OEToolkits 1.9.2	C[C@@H](C(=O)O)SC1=NN=C(NC1=O)O
ACDLabs 12.01	OC(=O)C(SC=1C(=O)NC(O)=NN=1)C

Name:

(2S)-2-[(3-hydroxy-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl)sulfanyl]propanoic acid;
TyC5-03

ZINC:

ZINC000001304709

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).