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BioLiP

PDB CCD ID: 7SO
Number of entries in BioLiP: 1
Chemical formula: C27 H19 Cl N8 O2
InChI: InChI=1S/C27H19ClN8O2/c1-34-14-19(12-32-34)5-3-9-35-17-31-26-25(27(35)38)21(20-6-2-4-18(10-20)11-29)15-36(26)16-24(37)33-23-7-8-30-13-22(23)28/h2,4,6-8,10,12-15,17H,9,16H2,1H3,(H,30,33,37)
InChIKey: LGXHFVDKQXJKGL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c4cccc(C#N)c4)c3C2=O)cn1
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)c5cccc(c5)C#N)C2=O
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(c5cccc(c5)C#N)c3C2=O
Name:N-(3-chloropyridin-4-yl)-2-{5-(3-cyanophenyl)-3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-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).
  • 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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