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BioLiP

PDB CCD ID: SU4
Number of entries in BioLiP: 2
Chemical formula: C18 H21 N O4 S
InChI: InChI=1S/C18H21NO4S/c1-18(21,14-5-3-2-4-6-14)13-19(15-7-8-15)24(22,23)17-11-9-16(20)10-12-17/h2-6,9-12,15,20-21H,7-8,13H2,1H3/t18-/m0/s1
InChIKey: GYHSDCAQMDKVKI-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@](CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)O
OpenEye OEToolkits 1.7.2CC(CN(C1CC1)S(=O)(=O)c2ccc(cc2)O)(c3ccccc3)O
CACTVS 3.370C[C](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3
CACTVS 3.370C[C@](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3
ACDLabs 12.01O=S(=O)(N(CC(O)(c1ccccc1)C)C2CC2)c3ccc(O)cc3
Name:N-cyclopropyl-4-oxidanyl-N-[(2R)-2-oxidanyl-2-phenyl-propyl]benzenesulfonamide;
HYDROXYBENZENESULFONAMIDE
ChEMBL: CHEMBL1836907
ZINC: ZINC000072126103
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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