SEQ2FUN

BioLiP

PDB CCD ID: W9M
Number of entries in BioLiP: 2
Chemical formula: C9 H10 Cl2 N2 O
InChI: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
InChIKey: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
OpenEye OEToolkits 1.9.2CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl
ACDLabs 12.01Clc1ccc(NC(=O)N(C)C)cc1Cl
Name:3-(3,4-dichlorophenyl)-1,1-dimethyl-urea
ChEMBL: CHEMBL278489
ZINC: ZINC000000057287
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).