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BioLiP

PDB CCD ID: XV0
Number of entries in BioLiP: 2
Chemical formula: C23 H16 N6 O
InChI: InChI=1S/C23H16N6O/c24-14-16-6-8-18(9-7-16)27-23-26-13-11-20(29-23)22(30)28-21-15-25-12-10-19(21)17-4-2-1-3-5-17/h1-13,15H,(H,28,30)(H,26,27,29)
InChIKey: KOZNFQBNKITETG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc(cc1)Nc1nc(ccn1)C(=O)Nc1cnccc1c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccncc2NC(=O)c3ccnc(n3)Nc4ccc(cc4)C#N
CACTVS 3.385O=C(Nc1cnccc1c2ccccc2)c3ccnc(Nc4ccc(cc4)C#N)n3
Name:2-(4-cyanoanilino)-N-(4-phenylpyridin-3-yl)pyrimidine-4-carboxamide
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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