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BioLiP

PDB CCD ID: L9A
Number of entries in BioLiP: 2
Chemical formula: C18 H20 N4 O4 S
InChI: InChI=1S/C18H20N4O4S/c1-19-18(24)12-10-20-16(22-17(23)11-7-8-11)9-14(12)21-13-5-3-4-6-15(13)27(2,25)26/h3-6,9-11H,7-8H2,1-2H3,(H,19,24)(H2,20,21,22,23)
InChIKey: YGFJMLGZTAWLOO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)c1cnc(NC(=O)C2CC2)cc1Nc3ccccc3[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cnc(cc1Nc2ccccc2S(=O)(=O)C)NC(=O)C3CC3
ACDLabs 12.01c3(c(Nc2c(cnc(NC(C1CC1)=O)c2)C(NC)=O)cccc3)S(C)(=O)=O
Name:6-[(cyclopropanecarbonyl)amino]-N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}pyridine-3-carboxamide
ChEMBL: CHEMBL4438202
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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