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BioLiP

PDB CCD ID: M25
Number of entries in BioLiP: 8
Chemical formula: C10 H14 N2 O3 S
InChI: InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
InChIKey: IIMGUEXQORZTID-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1ccc(cc1)CCNC(=O)C)N
CACTVS 3.341CC(=O)NCCc1ccc(cc1)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CC(=O)NCCc1ccc(cc1)S(=O)(=O)N
Name:N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
DrugBank: DB08155
ZINC: ZINC000000188952
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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