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BioLiP

PDB CCD ID: A1AB9
Number of entries in BioLiP: 15
Chemical formula: C13 H8 Cl N5 O
InChI: InChI=1S/C13H8ClN5O/c14-12-9(5-15)13(17-6-16-12)18-8-1-2-10-7(3-8)4-11(20)19-10/h1-3,6H,4H2,(H,19,20)(H,16,17,18)
InChIKey: NYUGSENNHNQLPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1Nc3c(c(ncn3)Cl)C#N)CC(=O)N2
CACTVS 3.385Clc1ncnc(Nc2ccc3NC(=O)Cc3c2)c1C#N
ACDLabs 12.01N#Cc1c(Cl)ncnc1Nc1cc2CC(=O)Nc2cc1
Name:4-chloro-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyrimidine-5-carbonitrile
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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