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BioLiP

PDB CCD ID: 2QE
Number of entries in BioLiP: 1
Chemical formula: C9 H15 N O6
InChI: InChI=1S/C9H15NO6/c1-16-7(11)3-2-5(8(12)13)4-6(10)9(14)15/h5-6H,2-4,10H2,1H3,(H,12,13)(H,14,15)/t5-,6+/m1/s1
InChIKey: IPTIKQIFOOZKAT-RITPCOANSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)CC[C@H](C[C@@H](C(=O)O)N)C(=O)O
CACTVS 3.385COC(=O)CC[CH](C[CH](N)C(O)=O)C(O)=O
ACDLabs 12.01O=C(OC)CCC(C(=O)O)CC(C(=O)O)N
CACTVS 3.385COC(=O)CC[C@H](C[C@H](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6COC(=O)CCC(CC(C(=O)O)N)C(=O)O
Name:(2S,4R)-4-(3-Methoxy-3-oxopropyl) glutamic acid;
(4R)-4-(3-methoxy-3-oxopropyl)-L-glutamic acid
ChEMBL: CHEMBL482080
ZINC: ZINC000040934342
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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