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BioLiP

PDB CCD ID: 10N
Number of entries in BioLiP: 2
Chemical formula: C22 H20 N6 O2 S
InChI: InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKey: IFWXGGDEGREJOB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN(c1ncccc1CNc2c(cnc3[nH]c(cc23)c4ccccc4)C#N)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C
OpenEye OEToolkits 1.7.6CN(c1c(cccn1)CNc2c3cc([nH]c3ncc2C#N)c4ccccc4)S(=O)(=O)C
Name:N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide
ChEMBL: CHEMBL2315579
ZINC: ZINC000095597268
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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