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BioLiP

PDB CCD ID: DZL
Number of entries in BioLiP: 3
Chemical formula: C20 H28 N2 O3 S
InChI: InChI=1S/C20H28N2O3S/c1-2-15-21-17(14-4-3-5-25-14)18(26-15)19(23)22-16-12-6-11-7-13(16)10-20(24,8-11)9-12/h11-14,16,24H,2-10H2,1H3,(H,22,23)/t11-,12-,13+,14-,16-,20-/m1/s1
InChIKey: VIJAQTISDPENBI-XMNAQTDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCc1nc(c(s1)C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3)(C4)O)[C@H]5CCCO5
ACDLabs 12.01O=C(c1sc(nc1C2OCCC2)CC)NC5C4CC3CC5CC(O)(C3)C4
CACTVS 3.385CCc1sc(C(=O)NC2[C@@H]3CC4C[C@H]2CC(O)(C4)C3)c(n1)[C@H]5CCCO5
OpenEye OEToolkits 1.9.2CCc1nc(c(s1)C(=O)NC2C3CC4CC2CC(C4)(C3)O)C5CCCO5
CACTVS 3.385CCc1sc(C(=O)NC2[CH]3CC4C[CH]2CC(O)(C4)C3)c(n1)[CH]5CCCO5
Name:2-ethyl-N-[(1S,3R)-5-oxidanyl-2-adamantyl]-4-[(2R)-oxolan-2-yl]-1,3-thiazole-5-carboxamide
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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