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BioLiP Library

PDB CCD ID: JW2
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O2
InChI: InChI=1S/C13H17N3O2/c17-12(13(18)16-10-5-1-2-6-10)15-9-11-7-3-4-8-14-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,15,17)(H,16,18)
InChIKey: UNZKMRJPKZCKQO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CNC(=O)C(=O)NC2CCCC2
CACTVS 3.385O=C(NCc1ccccn1)C(=O)NC2CCCC2
Name:~{N}'-cyclopentyl-~{N}-(pyridin-2-ylmethyl)ethanediamide
ChEMBL: CHEMBL4466526
ZINC: ZINC000004959855
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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