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BioLiP

PDB CCD ID: UHS
Number of entries in BioLiP: 1
Chemical formula: C21 H30 N4 O3
InChI: InChI=1S/C21H30N4O3/c1-8-17(26)25(16-12-15(28-24-16)20(2,3)4)18(14-10-9-11-22-13-14)19(27)23-21(5,6)7/h9-13,18H,8H2,1-7H3,(H,23,27)/t18-/m1/s1
InChIKey: BFKJCDNTNNMOGO-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C
CACTVS 3.385CCC(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2cc(on2)C(C)(C)C
OpenEye OEToolkits 2.0.7CCC(=O)N(c1cc(on1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C
ACDLabs 12.01N(C(C)(C)C)C(=O)C(N(c1noc(C(C)(C)C)c1)C(=O)CC)c2cnccc2
OpenEye OEToolkits 2.0.7CCC(=O)N(c1cc(on1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C
Name:N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide
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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