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BioLiP

PDB CCD ID: REB
Number of entries in BioLiP: 5
Chemical formula: C18 H17 N7
InChI: InChI=1S/C18H17N7/c19-9-7-12-1-5-14(6-2-12)21-18-20-10-8-16(23-18)22-17-11-15(24-25-17)13-3-4-13/h1-2,5-6,8,10-11,13H,3-4,7H2,(H3,20,21,22,23,24,25)
InChIKey: YRRRHSNOXWKVDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#CCc1ccc(cc1)Nc4nc(Nc2nnc(c2)C3CC3)ccn4
OpenEye OEToolkits 1.7.0c1cc(ccc1CC#N)Nc2nccc(n2)Nc3cc([nH]n3)C4CC4
CACTVS 3.370N#CCc1ccc(Nc2nccc(Nc3cc([nH]n3)C4CC4)n2)cc1
Name:[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)phenyl]acetonitrile
ChEMBL: CHEMBL1235645
ZINC: ZINC000058651050
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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