BioLiP

PDB

BioLiP

PDB CCD ID:

2S4

Number of entries in BioLiP:

Chemical formula:

C19 H23 N3 O3

InChI:

InChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)12-21-19(20)22-18(23)11-15-8-9-16(24-2)17(10-15)25-3/h4-10H,11-12H2,1-3H3,(H3,20,21,22,23)

InChIKey:

LDSKOSCPBKZJCO-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(OC)cc2
OpenEye OEToolkits 1.7.6	[H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2ccc(c(c2)OC)OC
CACTVS 3.385	COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC
OpenEye OEToolkits 1.7.6	Cc1ccc(cc1)CNC(=N)NC(=O)Cc2ccc(c(c2)OC)OC

Name:

2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide

ChEMBL:

CHEMBL3321915

ZINC:

ZINC000098208254

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).