SEQ2FUN

BioLiP

PDB CCD ID: A1ANF
Number of entries in BioLiP: 1
Chemical formula: C12 H14 Cl N O
InChI: InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
InChIKey: BDGKBEOKGJRBPL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(CN1CCCC1)c1ccccc1Cl
CACTVS 3.385Clc1ccccc1C(=O)CN2CCCC2
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)CN2CCCC2)Cl
Name:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
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).