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BioLiP

PDB CCD ID: IH6
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N2 O5 S2
InChI: InChI=1S/C17H22N2O5S2/c1-4-5-11-24-13-6-8-14(9-7-13)26(22,23)19-10-12-25-17(2,3)15(19)16(20)18-21/h6-9,15,21H,10-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKey: CVZIHNYAZLXRRS-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CC)cc2
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)[N@@]2CCSC([C@@H]2C(=O)NO)(C)C
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO
CACTVS 3.341CC#CCOc1ccc(cc1)[S](=O)(=O)N2CCSC(C)(C)[CH]2C(=O)NO
OpenEye OEToolkits 1.5.0CC#CCOc1ccc(cc1)S(=O)(=O)N2CCSC(C2C(=O)NO)(C)C
Name:(3S)-4-{[4-(BUT-2-YNYLOXY)PHENYL]SULFONYL}-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
ChEMBL: CHEMBL207729
DrugBank: DB07964
ZINC: ZINC000003817227
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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