BioLiP

PDB

BioLiP

PDB CCD ID:

CGW

Number of entries in BioLiP:

Chemical formula:

C9 H11 N3 O4 S

InChI:

InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1

InChIKey:

PETHBUJXGHVGGK-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
CACTVS 3.385	N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
CACTVS 3.385	N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O
OpenEye OEToolkits 2.0.6	C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N

Name:

(2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid

ChEMBL:

CHEMBL492469

ZINC:

ZINC000040423756

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).