BioLiP

PDB

BioLiP

PDB CCD ID:

B59

Number of entries in BioLiP:

Chemical formula:

C9 H8 N4 O4

InChI:

InChI=1S/C9H8N4O4/c1-12-6-5(8(16)13(2)9(12)17)10-4(3-14)7(15)11-6/h3H,1-2H3,(H,11,15)

InChIKey:

LVJCGSZYPTZSMO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CN1C2=C(C(=O)N(C1=O)C)N=C(C(=O)N2)C=O
CACTVS 3.341	CN1C(=O)N(C)C2=C(N=C(C=O)C(=O)N2)C1=O
ACDLabs 10.04	O=C1N(C(=O)N(C=2NC(=O)C(=NC1=2)C=O)C)C

Name:

1,3-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropteridine-6-carbaldehyde

ChEMBL:

CHEMBL567562

ZINC:

ZINC000100713968

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).