BioLiP

PDB

BioLiP

PDB CCD ID:

J2Q

Number of entries in BioLiP:

Chemical formula:

C16 H17 N3 O3

InChI:

InChI=1S/C16H17N3O3/c1-2-22-13-5-3-4-12(14(13)20)16(21)19-11-8-6-10(7-9-11)15(17)18/h3-9,20H,2H2,1H3,(H3,17,18)(H,19,21)

InChIKey:

OOGOBANMDCDQFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(N)=N
OpenEye OEToolkits 2.0.6	[H]/N=C(/c1ccc(cc1)NC(=O)c2cccc(c2O)OCC)\N
OpenEye OEToolkits 2.0.6	CCOc1cccc(c1O)C(=O)Nc2ccc(cc2)C(=N)N

Name:

~{N}-(4-carbamimidoylphenyl)-3-ethoxy-2-oxidanyl-benzamide

ChEMBL:

CHEMBL4596596

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).