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BioLiP

PDB CCD ID: 24O
Number of entries in BioLiP: 0
Chemical formula: C12 H21 N O4
InChI: InChI=1S/C12H21NO4/c1-6(2)3-10(13)11(15)8-4-7(14)5-9(8)12(16)17/h6,8-11,15H,3-5,13H2,1-2H3,(H,16,17)/t8-,9-,10+,11+/m1/s1
InChIKey: BYQBKCJRZDGCMJ-ZNSHCXBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[C@H](N)[C@@H](O)[C@@H]1CC(=O)C[C@H]1C(O)=O
OpenEye OEToolkits 1.7.0CC(C)CC(C(C1CC(=O)CC1C(=O)O)O)N
CACTVS 3.370CC(C)C[CH](N)[CH](O)[CH]1CC(=O)C[CH]1C(O)=O
ACDLabs 12.01O=C(O)C1CC(=O)CC1C(O)C(N)CC(C)C
OpenEye OEToolkits 1.7.0CC(C)C[C@@H]([C@H]([C@@H]1CC(=O)C[C@H]1C(=O)O)O)N
Name:(1R,2R)-2-[(1S,2S)-2-amino-1-hydroxy-4-methylpentyl]-4-oxocyclopentanecarboxylic acid
ZINC: ZINC000098208091
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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