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BioLiP

PDB CCD ID: 2QG
Number of entries in BioLiP: 3
Chemical formula: C19 H22 Cl N5 O
InChI: InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
InChIKey: BOIPLTNGIAPDBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc2ccc(OCCCCCC/N=C(\NC#N)Nc1ccncc1)cc2
OpenEye OEToolkits 1.7.6c1cc(ccc1OCCCCCC/N=C(\NC#N)/Nc2ccncc2)Cl
CACTVS 3.385Clc1ccc(OCCCCCCN=C(NC#N)Nc2ccncc2)cc1
OpenEye OEToolkits 1.7.6c1cc(ccc1OCCCCCCN=C(NC#N)Nc2ccncc2)Cl
Name:2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
ChEMBL: CHEMBL17289
DrugBank: DB12980
ZINC: ZINC000013282570
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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