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BioLiP

PDB CCD ID: XGC
Number of entries in BioLiP: 1
Chemical formula: C15 H17 N3 O4 S2
InChI: InChI=1S/C15H17N3O4S2/c1-22-14-6-5-11(8-17-14)10-3-2-4-12(7-10)24(20,21)18-15(19)13(16)9-23/h2-8,13,23H,9,16H2,1H3,(H,18,19)/t13-/m0/s1
InChIKey: LQDUHWTWGXAMOC-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)C(CS)N
ACDLabs 12.01COc1ccc(cn1)c1cccc(c1)S(=O)(=O)NC(=O)C(N)CS
OpenEye OEToolkits 2.0.7COc1ccc(cn1)c2cccc(c2)S(=O)(=O)NC(=O)[C@H](CS)N
CACTVS 3.385COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[CH](N)CS
CACTVS 3.385COc1ccc(cn1)c2cccc(c2)[S](=O)(=O)NC(=O)[C@@H](N)CS
Name:N-[(3M)-3-(6-methoxypyridin-3-yl)benzene-1-sulfonyl]-L-cysteinamide

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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