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BioLiP

PDB CCD ID: 0SK
Number of entries in BioLiP: 3
Chemical formula: C17 H18 F3 N3 O4 S
InChI: InChI=1S/C17H18F3N3O4S/c1-9-8-26-16(27-9)2-4-23(5-3-16)15-21-14(24)11-6-10(17(18,19)20)7-12(22-25)13(11)28-15/h6-7,9,22,25H,2-5,8H2,1H3/t9-/m0/s1
InChIKey: WTTODOLGMIMGNK-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1
OpenEye OEToolkits 1.7.6C[C@H]1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F
ACDLabs 12.01FC(F)(F)c2cc(c1SC(=NC(=O)c1c2)N4CCC3(OCC(O3)C)CC4)NO
CACTVS 3.370C[CH]1COC2(CCN(CC2)C3=NC(=O)c4cc(cc(NO)c4S3)C(F)(F)F)O1
OpenEye OEToolkits 1.7.6CC1COC2(O1)CCN(CC2)C3=NC(=O)c4cc(cc(c4S3)NO)C(F)(F)F
Name:8-(hydroxyamino)-2-[(2S)-2-methyl-1,4-dioxa-8-azaspiro[4.5]dec-8-yl]-6-(trifluoromethyl)-4H-1,3-benzothiazin-4-one
ZINC: ZINC000095920593
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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