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BioLiP Library

PDB CCD ID: D7A
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N2 O5 S
InChI: InChI=1S/C17H20N2O5S/c1-23-15-8-3-12(11-16(15)24-2)9-10-19-17(20)13-4-6-14(7-5-13)25(18,21)22/h3-8,11H,9-10H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKey: ZVVZHSQXKXOTQG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
ACDLabs 12.01O=S(=O)(N)c2ccc(C(=O)NCCc1ccc(OC)c(OC)c1)cc2
CACTVS 3.370COc1ccc(CCNC(=O)c2ccc(cc2)[S](N)(=O)=O)cc1OC
Name:N-[2-(3,4-dimethoxyphenyl)ethyl]-4-sulfamoylbenzamide
ChEMBL: CHEMBL2048917
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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