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BioLiP

PDB CCD ID: 1KZ
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N2 O8 S2
InChI: InChI=1S/C23H26N2O8S2/c1-30-19-9-6-15(13-20(19)31-2)32-11-12-33-22(26)18-5-3-4-10-25(18)35(28,29)16-7-8-17-21(14-16)34-23(27)24-17/h6-9,13-14,18H,3-5,10-12H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKey: LKFOEMMDLYEDRW-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(OCCOC(=O)[CH]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
ACDLabs 12.01O=C(OCCOc1ccc(OC)c(OC)c1)C2N(CCCC2)S(=O)(=O)c4ccc3c(SC(=O)N3)c4
CACTVS 3.370COc1ccc(OCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)c3ccc4NC(=O)Sc4c3)cc1OC
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCOC(=O)C2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)OCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)c3ccc4c(c3)SC(=O)N4
Name:2-(3,4-dimethoxyphenoxy)ethyl (2S)-1-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]piperidine-2-carboxylate
ZINC: ZINC000095602487
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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