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BioLiP

PDB CCD ID: A1ATU
Number of entries in BioLiP: 2
Chemical formula: C16 H20 N4 O3 S
InChI: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C)c2
OpenEye OEToolkits 2.0.7Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C
ACDLabs 12.01O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(C)ccc1
Name:4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide
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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