BioLiP

PDB

BioLiP

PDB CCD ID:

J4X

Number of entries in BioLiP:

Chemical formula:

C22 H18 N6 O

InChI:

InChI=1S/C22H18N6O/c23-20(24)15-8-7-14-11-16(21(29)27-17-5-2-1-3-6-17)13-19(18(14)12-15)28-22-25-9-4-10-26-22/h1-13H,(H3,23,24)(H,27,29)(H,25,26,28)

InChIKey:

MMMVHDBARFPCLX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc1ccccc1)c4cc(Nc2ncccn2)c3cc(C(=[N@H])N)ccc3c4
CACTVS 3.385	NC(=N)c1ccc2cc(cc(Nc3ncccn3)c2c1)C(=O)Nc4ccccc4
OpenEye OEToolkits 1.7.6	c1ccc(cc1)NC(=O)c2cc3ccc(cc3c(c2)Nc4ncccn4)C(=N)N
OpenEye OEToolkits 1.7.6	[H]/N=C(\c1ccc2cc(cc(c2c1)Nc3ncccn3)C(=O)Nc4ccccc4)/N

Name:

6-carbamimidoyl-N-phenyl-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

ChEMBL:

CHEMBL104505

ZINC:

ZINC000026834393

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).