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BioLiP

PDB CCD ID: 1YG
Number of entries in BioLiP: 1
Chemical formula: C20 H23 N3 O2 S2
InChI: InChI=1S/C20H23N3O2S2/c1-13(14-8-6-5-7-9-14)18(24)23-19-22-11-17(27-19)26-12-16-21-10-15(25-16)20(2,3)4/h5-11,13H,12H2,1-4H3,(H,22,23,24)/t13-/m0/s1
InChIKey: FIZSPBCJAWUURL-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C
ACDLabs 12.01O=C(Nc2ncc(SCc1ncc(o1)C(C)(C)C)s2)C(c3ccccc3)C
CACTVS 3.385C[C@H](C(=O)Nc1sc(SCc2oc(cn2)C(C)(C)C)cn1)c3ccccc3
OpenEye OEToolkits 1.7.6CC(c1ccccc1)C(=O)Nc2ncc(s2)SCc3ncc(o3)C(C)(C)C
Name:(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
ChEMBL: CHEMBL2112653
ZINC: ZINC000013490945
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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