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BioLiP

PDB CCD ID: GE8
Number of entries in BioLiP: 1
Chemical formula: C13 H18 Cl N O2 S
InChI: InChI=1S/C13H18ClNO2S/c1-13(2,12(16)15-8-3-9-18)17-11-6-4-10(14)5-7-11/h4-7,18H,3,8-9H2,1-2H3,(H,15,16)
InChIKey: NOEIHAKSVWIMBY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCS
OpenEye OEToolkits 2.0.6CC(C)(C(=O)NCCCS)Oc1ccc(cc1)Cl
Name:2-(4-chloranylphenoxy)-2-methyl-~{N}-(3-sulfanylpropyl)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).
  • 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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