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BioLiP Library

PDB CCD ID: C0J
Number of entries in BioLiP: 1
Chemical formula: C14 H12 F N3
InChI: InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2
InChIKey: YVRWCTBZWMJROU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1cccc(NCCc2ccccn2)c1C#N
ACDLabs 12.01c2(C#N)c(NCCc1ccccn1)cccc2F
OpenEye OEToolkits 2.0.6c1ccnc(c1)CCNc2cccc(c2C#N)F
Name:2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
ZINC: ZINC000000139136
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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