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BioLiP

PDB CCD ID: LPV
Number of entries in BioLiP: 0
Chemical formula: C24 H34 N2 O3
InChI: InChI=1S/C24H34N2O3/c1-3-4-8-19-11-13-22(14-12-19)29-16-15-21(17-20-9-6-5-7-10-20)26-24(28)23(27)18(2)25/h5-7,9-14,18,21,23,27H,3-4,8,15-17,25H2,1-2H3,(H,26,28)/t18-,21-,23+/m0/s1
InChIKey: NJJDDOXTSSONSJ-AVCGJXAMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCc1ccc(OCC[CH](Cc2ccccc2)NC(=O)[CH](O)[CH](C)N)cc1
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)OCC[C@@H](Cc2ccccc2)NC(=O)[C@@H]([C@H](C)N)O
CACTVS 3.385CCCCc1ccc(OCC[C@@H](Cc2ccccc2)NC(=O)[C@H](O)[C@H](C)N)cc1
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)OCCC(Cc2ccccc2)NC(=O)C(C(C)N)O
Name:(2~{R},3~{S})-3-azanyl-~{N}-[(2~{R})-4-(4-butylphenoxy)-1-phenyl-butan-2-yl]-2-oxidanyl-butanamide
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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