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BioLiP Library

PDB CCD ID: 7S0
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl N6 O4
InChI: InChI=1S/C22H21ClN6O4/c1-32-14-4-3-13(18(9-14)33-2)10-25-22-27-20-15(21(31)28-22)6-8-29(20)12-19(30)26-17-5-7-24-11-16(17)23/h3-9,11H,10,12H2,1-2H3,(H,24,26,30)(H2,25,27,28,31)
InChIKey: LUPFWGVKDJIOOS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccc(OC)cc1OC
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)OC)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
CACTVS 3.385COc1ccc(CNC2=Nc3n(CC(=O)Nc4ccncc4Cl)ccc3C(=O)N2)c(OC)c1
Name:N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)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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