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BioLiP

PDB CCD ID: 5Q2
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Cl N5 O2
InChI: InChI=1S/C25H28ClN5O2/c1-30-14-16-31(17-15-30)21-8-6-20(7-9-21)29-25(33)23-22(11-13-28-24(23)32)27-12-10-18-2-4-19(26)5-3-18/h2-9,11,13H,10,12,14-17H2,1H3,(H,29,33)(H2,27,28,32)
InChIKey: MOSAREMUBHMKIV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1CCN(CC1)c2ccc(NC(=O)C3=C(NCCc4ccc(Cl)cc4)C=CNC3=O)cc2
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)NCCc4ccc(cc4)Cl
Name:4-[2-(4-chlorophenyl)ethylamino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBL: CHEMBL3780553
ZINC: ZINC000263620757
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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