BioLiP

PDB

BioLiP

PDB CCD ID:

CWT

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O3

InChI:

InChI=1S/C15H17N3O3/c1-9(2)16-15-17-11(14(19)18(15)3)6-10-4-5-12-13(7-10)21-8-20-12/h4-7,9H,8H2,1-3H3,(H,16,17)/b11-6-

InChIKey:

ILLXEUXWCCUOCH-WDZFZDKYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)NC1=N\C(=C/c2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2	CC(C)NC1=NC(=Cc2ccc3c(c2)OCO3)C(=O)N1C
CACTVS 3.385	CC(C)NC1=NC(=Cc2ccc3OCOc3c2)C(=O)N1C
OpenEye OEToolkits 1.9.2	CC(C)NC1=N/C(=C\c2ccc3c(c2)OCO3)/C(=O)N1C
ACDLabs 12.01	O=C1N(C(=N/C1=C\c2ccc3OCOc3c2)NC(C)C)C

Name:

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-methyl-2-(propan-2-ylamino)imidazol-4-one;
Leucettine L4

ChEMBL:

CHEMBL1802844

ZINC:

ZINC000072108873

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).