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BioLiP

PDB CCD ID: 5XR
Number of entries in BioLiP: 2
Chemical formula: C7 H11 N O7
InChI: InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1
InChIKey: CVFQCYNIQPQUNC-MHTLYPKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4C(C=O)[C@@H](N[C@@](CC(=O)O)(C(=O)O)O)O
CACTVS 3.385O[C@@H](CC=O)N[C@@](O)(CC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.4C(C=O)C(NC(CC(=O)O)(C(=O)O)O)O
ACDLabs 12.01O=C(O)CC(NC(O)CC=O)(C(O)=O)O
CACTVS 3.385O[CH](CC=O)N[C](O)(CC(O)=O)C(O)=O
Name:2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic 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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