BioLiP

PDB

BioLiP

PDB CCD ID:

9UP

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O2

InChI:

InChI=1S/C13H13N3O2/c1-18-13(17)16-11-4-2-3-8-5-6-9(12(14)15)7-10(8)11/h2-7H,1H3,(H3,14,15)(H,16,17)

InChIKey:

QRWVPIXNCDJOGY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)Nc1cccc2ccc(cc12)C(N)=N
ACDLabs 12.01	O=C(OC)Nc2cccc1ccc(cc12)C(=[N@H])N
OpenEye OEToolkits 1.7.6	[H]/N=C(\c1ccc2cccc(c2c1)NC(=O)OC)/N
OpenEye OEToolkits 1.7.6	COC(=O)Nc1cccc2c1cc(cc2)C(=N)N

Name:

methyl (7-carbamimidoylnaphthalen-1-yl)carbamate

ChEMBL:

CHEMBL555026

ZINC:

ZINC000042966193

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).