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BioLiP

PDB CCD ID: THK
Number of entries in BioLiP: 6
Chemical formula: C23 H27 Cl F N O S2
InChI: InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
InChIKey: KVDKNVPAAQKHKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2(SCCS2)CCCN3CCC(CC3)(c4ccc(cc4)Cl)O)F
ACDLabs 10.04Clc1ccc(cc1)C2(O)CCN(CC2)CCCC3(SCCS3)c4ccc(F)cc4
CACTVS 3.341OC1(CCN(CCCC2(SCCS2)c3ccc(F)cc3)CC1)c4ccc(Cl)cc4
Name:4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL
DrugBank: DB08622
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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