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BioLiP Library

PDB CCD ID: 8KO
Number of entries in BioLiP: 1
Chemical formula: C16 H25 N3 O4
InChI: InChI=1S/C16H25N3O4/c1-10(2)8-13(15(21)19-23)18-16(22)14(20)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,20,23H,8-9,17H2,1-2H3,(H,18,22)(H,19,21)/t12-,13+,14+/m1/s1
InChIKey: PDGKGKXSTPZBJG-RDBSUJKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NO
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](O)[CH](N)Cc1ccccc1)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)CC(C(=O)NO)NC(=O)C(C(Cc1ccccc1)N)O
OpenEye OEToolkits 2.0.6CC(C)C[C@@H](C(=O)NO)NC(=O)[C@H]([C@@H](Cc1ccccc1)N)O
Name:(2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-N-oxidanyl-pentanamide
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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