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BioLiP

PDB CCD ID: 2XI
Number of entries in BioLiP: 1
Chemical formula: C24 H33 N3 O3
InChI: InChI=1S/C24H33N3O3/c1-16(28)22(30)27(19-12-10-18(11-13-19)23(2,3)4)20(17-9-8-14-25-15-17)21(29)26-24(5,6)7/h8-16,20,28H,1-7H3,(H,26,29)/t16-,20-/m1/s1
InChIKey: VNQJAMKKDIWKCG-OXQOHEQNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NC(C)(C)C)O
CACTVS 3.385C[C@@H](O)C(=O)N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
CACTVS 3.385C[CH](O)C(=O)N([CH](C(=O)NC(C)(C)C)c1cccnc1)c2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C(=O)N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)O
Name:(2~{R})-~{N}-[(1~{R})-2-(~{tert}-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-~{N}-(4-~{tert}-butylphenyl)-2-oxidanyl-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).
  • 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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