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BioLiP

PDB CCD ID: MVR
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N5 O
InChI: InChI=1S/C23H21N5O/c1-27-14-11-20(26-27)17-28(23(29)15-18-5-4-12-24-16-18)21-9-7-19(8-10-21)22-6-2-3-13-25-22/h2-14,16H,15,17H2,1H3
InChIKey: SMTCZNNYBUKPMF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccc(CN(C(=O)Cc2cccnc2)c3ccc(cc3)c4ccccn4)n1
OpenEye OEToolkits 2.0.7Cn1ccc(n1)CN(c2ccc(cc2)c3ccccn3)C(=O)Cc4cccnc4
ACDLabs 12.01Cn1ccc(CN(C(=O)Cc2cccnc2)c2ccc(cc2)c2ccccn2)n1
Name:N-[(1-methyl-1H-pyrazol-3-yl)methyl]-2-(pyridin-3-yl)-N-[4-(pyridin-2-yl)phenyl]acetamide
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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