BioLiP

PDB

BioLiP

PDB CCD ID:

7WP

Number of entries in BioLiP:

Chemical formula:

C7 H6 N6 O

InChI:

InChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13)

InChIKey:

QBSIXCBKOMWSBZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Nc1nc(N)c2nc(C=O)cnc2n1
ACDLabs 12.01	c12nc(C=O)cnc1nc(N)nc2N
OpenEye OEToolkits 2.0.6	c1c(nc2c(nc(nc2n1)N)N)C=O

Name:

2,4-diaminopteridine-6-carbaldehyde

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).