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BioLiP

PDB CCD ID: 3G9
Number of entries in BioLiP: 4
Chemical formula: C19 H19 Cl N2 O2
InChI: InChI=1S/C19H19ClN2O2/c1-14(23)15-5-7-18(8-6-15)21-9-11-22(12-10-21)19(24)16-3-2-4-17(20)13-16/h2-8,13H,9-12H2,1H3
InChIKey: RCHDWCNBGCYJNK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccc(Cl)c1)N3CCN(c2ccc(C(=O)C)cc2)CC3
OpenEye OEToolkits 1.9.2CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(c3)Cl
CACTVS 3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)c3cccc(Cl)c3
Name:1-{4-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl}ethanone
ChEMBL: CHEMBL3183329
ZINC: ZINC000007751612
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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