SEQ2FUN

BioLiP

PDB CCD ID: ZNC
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3
InChI: InChI=1S/C21H23N3/c1-2-6-17(7-3-1)8-5-13-24-14-10-18(11-15-24)20-16-23-21-19(20)9-4-12-22-21/h1-4,6-7,9-10,12,16H,5,8,11,13-15H2,(H,22,23)
InChIKey: IWLWNPOFKPUZCM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C(CN1CCC(=CC1)c2c[nH]c3ncccc23)Cc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CCCN2CCC(=CC2)c3c[nH]c4c3cccn4
ACDLabs 12.01C(CCN1CC=C(CC1)c1c[NH]c2ncccc21)c1ccccc1
Name:3-[1-(3-phenylpropyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrrolo[2,3-b]pyridine
ChEMBL: CHEMBL5274616
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).