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BioLiP Library

PDB CCD ID: Q80
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl F3 N3 O2 S
InChI: InChI=1S/C22H21ClF3N3O2S/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26/h1-6,9-11,15,19H,7-8,12-14H2/t19-,21+/m0/s1
InChIKey: QJIXKBNNYAEGKH-PZJWPPBQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CC[C@]2(OC[C@H](O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
CACTVS 3.341FC(F)(F)c1ccc(SC[CH]2CO[C](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CCC2(OCC(O2)CSc3ccc(cn3)C(F)(F)F)Cn4ccnc4)Cl
CACTVS 3.341FC(F)(F)c1ccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)nc1
ACDLabs 10.04FC(F)(F)c1ccc(nc1)SCC2OC(OC2)(Cn3cncc3)CCc4ccc(Cl)cc4
Name:2-({[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl}sulfanyl)-5-(trifluoromethyl)pyridine
ChEMBL: CHEMBL1186631
ZINC: ZINC000040402709
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)(download the PDF file).
  • 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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