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BioLiP

PDB CCD ID: 2UN
Number of entries in BioLiP: 2
Chemical formula: C19 H21 N O7 S
InChI: InChI=1S/C19H21NO7S/c1-26-17(21)19(18(22)27-2,12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)20-28(23,24)25/h3-11,20H,12-13H2,1-2H3,(H,23,24,25)
InChIKey: SUACYXRSGYYBGT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)C(Cc1ccccc1)(Cc2ccc(N[S](O)(=O)=O)cc2)C(=O)OC
ACDLabs 10.04O=S(=O)(O)Nc1ccc(cc1)CC(C(=O)OC)(C(=O)OC)Cc2ccccc2
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccccc1)(Cc2ccc(cc2)NS(=O)(=O)O)C(=O)OC
Name:{4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3-OXOPROPYL]PHENYL}SULFAMIC ACID
ChEMBL: CHEMBL379000
DrugBank: DB06989
ZINC: ZINC000016052091
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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