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BioLiP

PDB CCD ID: MZL
Number of entries in BioLiP: 1
Chemical formula: C22 H19 N5 O
InChI: InChI=1S/C22H19N5O/c1-2-19-13-21(16-5-3-11-23-14-16)26-27(19)20-9-7-18(8-10-20)25-22(28)17-6-4-12-24-15-17/h3-15H,2H2,1H3,(H,25,28)
InChIKey: CCAFHMPMIJBDRP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1cccnc1)Nc2ccc(cc2)n3nc(cc3CC)c4cccnc4
OpenEye OEToolkits 1.7.0CCc1cc(nn1c2ccc(cc2)NC(=O)c3cccnc3)c4cccnc4
CACTVS 3.370CCc1cc(nn1c2ccc(NC(=O)c3cccnc3)cc2)c4cccnc4
Name:N-[4-(5-ethyl-3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]pyridine-3-carboxamide
ChEMBL: CHEMBL1234565
ZINC: ZINC000058649974
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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