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BioLiP

PDB CCD ID: 6BJ
Number of entries in BioLiP: 1
Chemical formula: C21 H17 N5 O
InChI: InChI=1S/C21H17N5O/c27-21(24-14-19-3-1-2-10-23-19)17-4-6-20(7-5-17)26-15-18(13-25-26)16-8-11-22-12-9-16/h1-13,15H,14H2,(H,24,27)
InChIKey: UKGSBPKSNSXMDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1ccnc(c1)CNC(=O)c2ccc(cc2)n3cc(cn3)c4ccncc4
CACTVS 3.385O=C(NCc1ccccn1)c2ccc(cc2)n3cc(cn3)c4ccncc4
ACDLabs 12.01c2(c1ccncc1)cn(nc2)c3ccc(cc3)C(=O)NCc4ccccn4
Name:N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide
ChEMBL: CHEMBL3823306
ZINC: ZINC000001502431
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)(download the PDF file).
  • 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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