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BioLiP

PDB CCD ID: ODG
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N5 O
InChI: InChI=1S/C20H21N5O/c21-14-18-7-8-19(23-22-18)24-9-11-25(12-10-24)20(26)13-15-1-3-16(4-2-15)17-5-6-17/h1-4,7-8,17H,5-6,9-13H2
InChIKey: CXSADKGUEBUMLH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)C4CC4
ACDLabs 12.01c4(ccc(N3CCN(C(Cc2ccc(C1CC1)cc2)=O)CC3)nn4)C#N
CACTVS 3.385O=C(Cc1ccc(cc1)C2CC2)N3CCN(CC3)c4ccc(nn4)C#N
Name:6-{4-[(4-cyclopropylphenyl)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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