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BioLiP

PDB CCD ID: XH9
Number of entries in BioLiP: 2
Chemical formula: C19 H19 Cl N4 O
InChI: InChI=1S/C19H19ClN4O/c20-18-10-17(12-22-13-18)19(25)24-7-3-6-23(8-9-24)14-16-5-2-1-4-15(16)11-21/h1-2,4-5,10,12-13H,3,6-9,14H2
InChIKey: VIHXPVLCTFBBEL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N
CACTVS 3.385Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N
Name:2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile
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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