BioLiP

PDB

BioLiP

PDB CCD ID:

IYH

Number of entries in BioLiP:

Chemical formula:

C12 H11 N5 O2

InChI:

InChI=1S/C12H11N5O2/c18-12(19)10-11(16-8-3-13-6-14-4-8)15-5-9(17-10)7-1-2-7/h3-7H,1-2H2,(H,15,16)(H,18,19)

InChIKey:

XPMIAHQITIWANE-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)c1nc(cnc1Nc1cncnc1)C1CC1
CACTVS 3.385	OC(=O)c1nc(cnc1Nc2cncnc2)C3CC3
OpenEye OEToolkits 2.0.7	c1c(cncn1)Nc2c(nc(cn2)C3CC3)C(=O)O

Name:

6-cyclopropyl-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxylic acid

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).