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BioLiP

PDB CCD ID: OV5
Number of entries in BioLiP: 5
Chemical formula: C21 H15 Cl F N5 O2
InChI: InChI=1S/C21H15ClFN5O2/c1-2-24-20(29)11-6-7-17(25-9-11)28-15-8-14(18-12(22)4-3-5-13(18)23)27-16-10-26-21(30)19(15)16/h3-10H,2H2,1H3,(H,24,29)(H,25,27,28)
InChIKey: GRSCUMLWKVMZMN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)c1ccc(Nc2cc(nc3C=NC(=O)c23)c4c(F)cccc4Cl)nc1
OpenEye OEToolkits 2.0.7CCNC(=O)c1ccc(nc1)Nc2cc(nc3c2C(=O)N=C3)c4c(cccc4Cl)F
ACDLabs 12.01CCNC(=O)c1ccc(nc1)Nc1cc(nc2C=NC(=O)c12)c1c(F)cccc1Cl
Name:6-{[(2M)-2-(2-chloro-6-fluorophenyl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-4-yl]amino}-N-ethylpyridine-3-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).
  • 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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