BioLiP

PDB

BioLiP

PDB CCD ID:

BDJ

Number of entries in BioLiP:

Chemical formula:

C12 H14 Cl N3 O

InChI:

InChI=1S/C12H14ClN3O/c1-12(2)10(17)16(11(14)15-12)7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H2,14,15)

InChIKey:

NFQQEWLVDJRZJJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O
OpenEye OEToolkits 1.7.0	CC1(C(=O)N(C(=N)N1)Cc2cccc(c2)Cl)C
OpenEye OEToolkits 1.7.0	[H]/N=C\1/NC(C(=O)N1Cc2cccc(c2)Cl)(C)C

Name:

(2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one

ChEMBL:

CHEMBL572367

ZINC:

ZINC000045283682

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).