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BioLiP

PDB CCD ID: QNY
Number of entries in BioLiP: 0
Chemical formula: C8 H16 N2 O7
InChI: InChI=1S/C8H16N2O7/c1-3(5(10)7(13)14)17-8(15,16)2-4(9)6(11)12/h3-5,15-16H,2,9-10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+/m1/s1
InChIKey: IXNIAZLULGXEOE-WISUUJSJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](OC(O)(O)C[CH](N)C(O)=O)[CH](N)C(O)=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)O)N)OC(CC(C(=O)O)N)(O)O
CACTVS 3.385C[C@@H](OC(O)(O)C[C@H](N)C(O)=O)[C@H](N)C(O)=O
ACDLabs 12.01O=C(O)C(N)C(OC(CC(C(O)=O)N)(O)O)C
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)O)N)OC(C[C@@H](C(=O)O)N)(O)O
Name:O-[(3S)-3-amino-3-carboxy-1,1-dihydroxypropyl]-L-threonine
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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