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BioLiP

PDB CCD ID: 2HJ
Number of entries in BioLiP: 4
Chemical formula: C23 H25 N3 O3 S
InChI: InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)
InChIKey: NGQPRVWTFNBUHA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(Nc1cccnc1)c2ccc(cc2)CNS(=O)(=O)c3ccc(cc3)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
CACTVS 3.385CC(C)(C)c1ccc(cc1)[S](=O)(=O)NCc2ccc(cc2)C(=O)Nc3cccnc3
Name:4-({[(4-tert-butylphenyl)sulfonyl]amino}methyl)-N-(pyridin-3-yl)benzamide
ChEMBL: CHEMBL3105156
DrugBank: DB16761
ZINC: ZINC000000630739
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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