SEQ2FUN

BioLiP

PDB CCD ID: VPW
Number of entries in BioLiP: 1
Chemical formula: C11 H12 Cl N
InChI: InChI=1S/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
InChIKey: SXOMHACGFSJBIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C2=CCNCC2)Cl
CACTVS 3.385Clc1ccc(cc1)C2=CCNCC2
ACDLabs 12.01Clc1ccc(cc1)C1=CCNCC1
Name:4-(4-chlorophenyl)-1,2,3,6-tetrahydropyridine
ChEMBL: CHEMBL101664
ZINC: ZINC000000155174
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).