SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C5 H7 N5 O2

InChI:

InChI=1S/C5H7N5O2/c1-7-3-2(10-12)4(11)9-5(6)8-3/h1H3,(H4,6,7,8,9,11)

InChIKey:

ISOZZGJCVBHMSM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CNC1=C(C(=O)NC(=N1)N)N=O
ACDLabs 12.01	N(=O)C1=C(N=C(N)NC1=O)NC
CACTVS 3.385	CNC1=C(N=O)C(=O)NC(=N1)N

Name:

2-amino-6-(methylamino)-5-nitrosopyrimidin-4(3H)-one;
6-METHYLAMINO-5-NITROSOISOCYTOSINE

ChEMBL:

ZINC:

ZINC000017001909

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).