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BioLiP

PDB CCD ID: 6IX
Number of entries in BioLiP: 1
Chemical formula: C38 H53 N3 O3
InChI: InChI=1S/C38H53N3O3/c1-27(2)23-34(41(9)25-29-15-19-31(20-16-29)37(3,4)5)36(43)39-33(35(42)40-38(6,7)8)24-28-17-21-32(22-18-28)44-26-30-13-11-10-12-14-30/h10-22,27,33-34H,23-26H2,1-9H3,(H,39,43)(H,40,42)/t33-,34-/m0/s1
InChIKey: GCDHMGROXQUFNR-HEVIKAOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1ccc(cc1)OCc2ccccc2)C(=O)NC(C)(C)C)N(C)Cc3ccc(cc3)C(C)(C)C
CACTVS 3.385CC(C)C[C@H](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)OCc2ccccc2)C(=O)NC(C)(C)C)N(C)Cc3ccc(cc3)C(C)(C)C
Name:(2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
ChEMBL: CHEMBL299749
ZINC: ZINC000003941150
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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