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BioLiP

PDB CCD ID: 32L
Number of entries in BioLiP: 0
Chemical formula: C10 H21 N O3
InChI: InChI=1S/C10H21NO3/c1-4-14-10(13)6-9(12)8(11)5-7(2)3/h7-9,12H,4-6,11H2,1-3H3/t8-,9-/m0/s1
InChIKey: WHQQUBMCFYWHIS-IUCAKERBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)C[C@@H]([C@H](CC(C)C)N)O
OpenEye OEToolkits 1.7.6CCOC(=O)CC(C(CC(C)C)N)O
ACDLabs 12.01O=C(OCC)CC(O)C(N)CC(C)C
CACTVS 3.385CCOC(=O)C[CH](O)[CH](N)CC(C)C
CACTVS 3.385CCOC(=O)C[C@H](O)[C@@H](N)CC(C)C
Name:ethyl (3S,4S)-4-amino-3-hydroxy-6-methylheptanoate
ZINC: ZINC000034319217
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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