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BioLiP

PDB CCD ID: U5X
Number of entries in BioLiP: 3
Chemical formula: C21 H16 Cl N3
InChI: InChI=1S/C21H16ClN3/c22-21-19(17-8-4-10-20-18(17)9-5-11-23-20)12-16(14-25-21)24-13-15-6-2-1-3-7-15/h1-12,14,24H,13H2
InChIKey: VRUKNHIWQHOODW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ncc(NCc2ccccc2)cc1c3cccc4ncccc34
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(c(nc2)Cl)c3cccc4c3cccn4
ACDLabs 12.01Clc1ncc(cc1c1cccc2ncccc12)NCc1ccccc1
Name:(5P)-N-benzyl-6-chloro-5-(quinolin-5-yl)pyridin-3-amine
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).
  • 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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