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BioLiP

PDB CCD ID: T5Z
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Br N O3 S
InChI: InChI=1S/C13H18BrNO3S/c1-13(2,12(16)15-6-7-19)18-9-4-5-10(14)11(8-9)17-3/h4-5,8,19H,6-7H2,1-3H3,(H,15,16)
InChIKey: QVVVMZSMTQUOMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1ccc(c(c1)OC)Br
CACTVS 3.385COc1cc(OC(C)(C)C(=O)NCCS)ccc1Br
Name:2-(4-bromanyl-3-methoxy-phenoxy)-2-methyl-~{N}-(2-sulfanylethyl)propanamide
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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