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BioLiP

PDB CCD ID: Y89
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Cl N4 O
InChI: InChI=1S/C19H21ClN4O/c20-17-7-8-18(22-21-17)23-9-11-24(12-10-23)19(25)13-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,16H,5-6,9-13H2
InChIKey: OKOBREVQPHXIFW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1ccc(nn1)N2CCN(CC2)C(=O)Cc3ccc(cc3)C4CC4
OpenEye OEToolkits 2.0.7c1cc(ccc1CC(=O)N2CCN(CC2)c3ccc(nn3)Cl)C4CC4
ACDLabs 12.01O=C(Cc1ccc(cc1)C1CC1)N1CCN(CC1)c1ccc(Cl)nn1
Name:1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropylphenyl)ethan-1-one
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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