SEQ2FUN

BioLiP

PDB CCD ID: 7WI
Number of entries in BioLiP: 1
Chemical formula: C10 H13 Cl N2 O2
InChI: InChI=1S/C10H13ClN2O2/c1-15-6-5-12-10(14)13-9-4-2-3-8(11)7-9/h2-4,7H,5-6H2,1H3,(H2,12,13,14)
InChIKey: OCWOGWHGSTYVMJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(NC(=O)NCCOC)ccc1
CACTVS 3.385COCCNC(=O)Nc1cccc(Cl)c1
OpenEye OEToolkits 1.9.2COCCNC(=O)Nc1cccc(c1)Cl
Name:1-(3-chlorophenyl)-3-(2-methoxyethyl)urea
ZINC: ZINC000001603176
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).