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BioLiP

PDB CCD ID: 7RL
Number of entries in BioLiP: 1
Chemical formula: C20 H16 Cl F N6 O2
InChI: InChI=1S/C20H16ClFN6O2/c21-14-10-23-7-5-16(14)25-17(29)11-28-8-6-13-18(28)26-20(27-19(13)30)24-9-12-3-1-2-4-15(12)22/h1-8,10H,9,11H2,(H,23,25,29)(H2,24,26,27,30)
InChIKey: HFBOQBMPCXGSLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccccc1CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1F
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2)F
Name:N-(3-chloropyridin-4-yl)-2-(2-{[(2-fluorophenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide
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)(download the PDF file).
  • 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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