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BioLiP

PDB CCD ID: NDK
Number of entries in BioLiP: 1
Chemical formula: C19 H21 F N6 O
InChI: InChI=1S/C19H21FN6O/c1-13(2)19-16(20)9-14(12-22-19)10-18(27)26-7-5-25(6-8-26)17-4-3-15(11-21)23-24-17/h3-4,9,12-13H,5-8,10H2,1-2H3
InChIKey: KVGVKTZXYYUWKQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1cc(F)c(nc1)C(C)C)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385CC(C)c1ncc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1F
OpenEye OEToolkits 2.0.7CC(C)c1c(cc(cn1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F
Name:6-(4-{[5-fluoro-6-(propan-2-yl)pyridin-3-yl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
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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