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BioLiP

PDB CCD ID: 5Q4
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O3
InChI: InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)
InChIKey: DWKPGVACBGLMCU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1NC2=C(C(=O)NC=C2)C(=O)Nc3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.4CN1CCN(CC1)c2ccc(cc2)NC(=O)C3=C(C=CNC3=O)Nc4ccccc4OC
Name:4-[(2-methoxyphenyl)amino]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-2-oxidanylidene-1~{H}-pyridine-3-carboxamide
ChEMBL: CHEMBL3780090
ZINC: ZINC000263620381
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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