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BioLiP

PDB CCD ID: NE3
Number of entries in BioLiP: 1
Chemical formula: C20 H20 F N5 O
InChI: InChI=1S/C20H20FN5O/c21-18-11-14(1-5-17(18)15-2-3-15)12-20(27)26-9-7-25(8-10-26)19-6-4-16(13-22)23-24-19/h1,4-6,11,15H,2-3,7-10,12H2
InChIKey: SDZXVXWCRYXAOH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Cc1ccc(C2CC2)c(F)c1)N1CCN(CC1)c1ccc(C#N)nn1
CACTVS 3.385Fc1cc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)ccc1C4CC4
OpenEye OEToolkits 2.0.7c1cc(c(cc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)F)C4CC4
Name:6-{4-[(4-cyclopropyl-3-fluorophenyl)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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