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BioLiP

PDB CCD ID: T6W
Number of entries in BioLiP: 1
Chemical formula: C12 H16 Cl N2 O4 S
InChI: InChI=1S/C12H15ClN2O4S/c1-12(2,11(16)14-5-6-20)19-10-4-3-8(15(17)18)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2-,14,16,17,18,20)/p+1
InChIKey: PHBDFVDEJDSKGW-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(=O)NCCS)Oc1ccc(cc1Cl)[N+](=O)O
CACTVS 3.385CC(C)(Oc1ccc(cc1Cl)[N+](O)=O)C(=O)NCCS
Name:2-[2-chloranyl-4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]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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