BioLiP

PDB

BioLiP

PDB CCD ID:

H5K

Number of entries in BioLiP:

Chemical formula:

C17 H11 N5 O3

InChI:

InChI=1S/C17H11N5O3/c18-7-14-8-20-15(9-19-14)22-17(25)21-13-4-3-10-5-12(16(23)24)2-1-11(10)6-13/h1-6,8-9H,(H,23,24)(H2,20,21,22,25)

InChIKey:

CACMTVGXYAZZNY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)c1ccc2cc(NC(=O)Nc3cnc(cn3)C#N)ccc2c1
ACDLabs 12.01	O=C(Nc1ncc(nc1)C#N)Nc3cc2ccc(C(=O)O)cc2cc3
OpenEye OEToolkits 1.7.6	c1cc(cc2c1cc(cc2)NC(=O)Nc3cnc(cn3)C#N)C(=O)O

Name:

6-{[(5-cyanopyrazin-2-yl)carbamoyl]amino}naphthalene-2-carboxylic acid

ChEMBL:

CHEMBL560813

ZINC:

ZINC000043074369

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).