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BioLiP

PDB CCD ID: 9AL
Number of entries in BioLiP: 0
Chemical formula: C13 H20 N2 O2
InChI: InChI=1S/C13H20N2O2/c1-3-11(10-7-5-4-6-8-10)15-13(17)12(16)9(2)14/h4-9,11-12,16H,3,14H2,1-2H3,(H,15,17)/t9-,11+,12-/m0/s1
InChIKey: XIUYRYRUMOABLH-WCQGTBRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCC(c1ccccc1)NC(=O)C(C(C)N)O
CACTVS 3.370CC[CH](NC(=O)[CH](O)[CH](C)N)c1ccccc1
ACDLabs 12.01O=C(NC(c1ccccc1)CC)C(O)C(N)C
OpenEye OEToolkits 1.7.6CC[C@H](c1ccccc1)NC(=O)[C@H]([C@H](C)N)O
CACTVS 3.370CC[C@@H](NC(=O)[C@@H](O)[C@H](C)N)c1ccccc1
Name:(2S,3S)-3-amino-2-hydroxy-N-[(1R)-1-phenylpropyl]butanamide
ZINC: ZINC000098208616
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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