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BioLiP

PDB CCD ID: 7Z6
Number of entries in BioLiP: 1
Chemical formula: C18 H15 Cl N6 O
InChI: InChI=1S/C18H15ClN6O/c19-14-10-22-18(21-9-11-2-1-5-20-8-11)25-17(14)23-13-3-4-15-12(6-13)7-16(26)24-15/h1-6,8,10H,7,9H2,(H,24,26)(H2,21,22,23,25)
InChIKey: MUSYPBPUEKXCSS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cnc(NCc2cccnc2)nc1Nc3ccc4NC(=O)Cc4c3
OpenEye OEToolkits 2.0.6c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl
Name:5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one
ChEMBL: CHEMBL4077392
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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