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BioLiP

PDB CCD ID: 8X2
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N7 O
InChI: InChI=1S/C22H25N7O/c1-28-10-12-29(13-11-28)16-4-2-15(3-5-16)25-22-24-9-7-19(27-22)20-14-17-18(26-20)6-8-23-21(17)30/h2-5,7,9,14,26H,6,8,10-13H2,1H3,(H,23,30)(H,24,25,27)
InChIKey: HOUKCOGYXHMATN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1CCN(CC1)c2ccc(cc2)Nc3nccc(n3)c4cc5c([nH]4)CCNC5=O
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4[nH]c5CCNC(=O)c5c4)cc2
Name:2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
ChEMBL: CHEMBL4105185
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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