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BioLiP

PDB CCD ID: 1H1
Number of entries in BioLiP: 1
Chemical formula: C7 H11 N O3
InChI: InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKey: LOQFROBMBSKWQY-ZCFIWIBFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCOC(=O)C[CH](O)CC#N
ACDLabs 12.01O=C(OCC)CC(O)CC#N
CACTVS 3.370CCOC(=O)C[C@H](O)CC#N
OpenEye OEToolkits 1.7.6CCOC(=O)CC(CC#N)O
OpenEye OEToolkits 1.7.6CCOC(=O)C[C@@H](CC#N)O
Name:ethyl (3R)-4-cyano-3-hydroxybutanoate
ZINC: ZINC000002562594
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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