SEQ2FUN

BioLiP

PDB CCD ID: A1AA6
Number of entries in BioLiP: 1
Chemical formula: C9 H10 Cl N O2
InChI: InChI=1S/C9H10ClNO2/c1-2-13-9(12)11-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H,11,12)
InChIKey: LBVUCHGNHUEOFH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(NC(=O)OCC)ccc1
OpenEye OEToolkits 2.0.7CCOC(=O)Nc1cccc(c1)Cl
CACTVS 3.385CCOC(=O)Nc1cccc(Cl)c1
Name:ethyl (3-chlorophenyl)carbamate
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).