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BioLiP

PDB CCD ID: 28K
Number of entries in BioLiP: 0
Chemical formula: C7 H10 O4
InChI: InChI=1S/C7H10O4/c1-5(8)7(4-11-7)3-2-6(9)10/h2-3,5,8H,4H2,1H3,(H,9,10)/b3-2+/t5?,7-/m0/s1
InChIKey: CNIDXLQTSZGEDS-CKNBPPIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C1(CO1)C=CC(=O)O)O
OpenEye OEToolkits 1.7.6C[C@@H]([C@@]1(CO1)/C=C/C(=O)O)O
CACTVS 3.385C[CH](O)[C]1(CO1)C=CC(O)=O
CACTVS 3.385C[C@@H](O)[C@@]1(CO1)/C=C/C(O)=O
ACDLabs 12.01O=C(O)\C=C\C1(OC1)C(O)C
Name:(2E)-3-{(2S)-2-[(1R)-1-hydroxyethyl]oxiran-2-yl}prop-2-enoic acid
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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