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BioLiP Library

PDB CCD ID: 828
Number of entries in BioLiP: 1
Chemical formula: C22 H19 Cl N8 O4 S
InChI: InChI=1S/C22H19ClN8O4S/c1-29-11-15(9-27-29)3-2-7-30-14-26-21-20(22(30)33)16(5-8-36(24,34)35)12-31(21)13-19(32)28-18-4-6-25-10-17(18)23/h4-6,8-12,14H,7,13H2,1H3,(H2,24,34,35)(H,25,28,32)/b8-5+
InChIKey: OUCLSSBPFFIWNZ-VMPITWQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)C=CS(=O)(=O)N)C2=O
OpenEye OEToolkits 2.0.7Cn1cc(cn1)C#CCN2C=Nc3c(c(cn3CC(=O)Nc4ccncc4Cl)/C=C/S(=O)(=O)N)C2=O
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(C=C[S](N)(=O)=O)c3C2=O
ACDLabs 12.01Cn1cc(C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(/C=C/S(N)(=O)=O)c3C2=O)cn1
CACTVS 3.385Cn1cc(cn1)C#CCN2C=Nc3n(CC(=O)Nc4ccncc4Cl)cc(\C=C\[S](N)(=O)=O)c3C2=O
Name:N-(3-chloropyridin-4-yl)-2-{3-[3-(1-methyl-1H-pyrazol-4-yl)prop-2-yn-1-yl]-4-oxo-5-[(E)-2-sulfamoylethenyl]-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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