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BioLiP

PDB CCD ID: MZI
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl N5 O4
InChI: InChI=1S/C20H22ClN5O4/c1-14(27)30-13-19(28)22-16-4-2-15(3-5-16)12-20(29)26-10-8-25(9-11-26)18-7-6-17(21)23-24-18/h2-7H,8-13H2,1H3,(H,22,28)
InChIKey: MASGWEOQCQKQCO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(=O)OCC(=O)Nc1ccc(CC(=O)N2CCN(CC2)c3ccc(Cl)nn3)cc1
OpenEye OEToolkits 2.0.7CC(=O)OCC(=O)Nc1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)Cl
ACDLabs 12.01O=C(Cc1ccc(NC(=O)COC(C)=O)cc1)N1CCN(CC1)c1ccc(Cl)nn1
Name:2-(4-{2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-oxoethyl}anilino)-2-oxoethyl acetate
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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