BioLiP

PDB

BioLiP

PDB CCD ID:

GD1

Number of entries in BioLiP:

Chemical formula:

C7 H7 N5 O

InChI:

InChI=1S/C7H7N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h1-2,8H,(H4,9,10,11,12,13)/b8-1-

InChIKey:

BETPBINTBSWYLZ-QPIMQUGISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C1c2c(cnc2N=C(N)N1)C=[N@H]
OpenEye OEToolkits 1.7.6	c1c(c2c([nH]1)N=C(NC2=O)N)C=N
CACTVS 3.370	NC1=Nc2[nH]cc(C=N)c2C(=O)N1
OpenEye OEToolkits 1.7.6	[H]/N=C\c1c[nH]c2c1C(=O)NC(=N2)N

Name:

2-amino-5-[(Z)-iminomethyl]-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one;
7-cyano-7-deazaguanine, bound form

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).