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BioLiP Library

PDB CCD ID: 7RH
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl N8 O3
InChI: InChI=1S/C23H19ClN8O3/c1-30-11-15(9-28-30)3-2-8-31-14-27-22-21(23(31)35)16(4-5-19(25)33)12-32(22)13-20(34)29-18-6-7-26-10-17(18)24/h4-7,9-12,14H,8,13H2,1H3,(H2,25,33)(H,26,29,34)/b5-4+
InChIKey: FJJWRLBHADGFBZ-SNAWJCMRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)C=CC(=O)N)C2=O
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/C(=O)N)C2=O
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=CC(N)=O)c3C2=O
ACDLabs 12.01Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/C(N)=O)c3C2=O)cn1
Name:(E)-3-(7-(2-((3-chloropyridin-4-yl)amino)-2-oxoethyl)-3-(3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl)-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)acrylamide
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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