SEQ2FUN

BioLiP

PDB CCD ID: QMR
Number of entries in BioLiP: 34
Chemical formula: C13 H13 N3
InChI: InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKey: JQSHBVHOMNKWFT-DTORHVGOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)C4CC3CNC4
ACDLabs 12.01n1c2cc3c(cc2ncc1)C4CNCC3C4
CACTVS 3.370C1NC[CH]2C[CH]1c3cc4nccnc4cc23
CACTVS 3.370C1NC[C@@H]2C[C@H]1c3cc4nccnc4cc23
OpenEye OEToolkits 1.7.6c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3CNC4
Name:VARENICLINE
ChEMBL: CHEMBL1076903
ZINC: ZINC000001481833
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).