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GtoPdb Ligand ID: 1377

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 4
Topological polar surface area 137.92
Molecular weight 203.04
XLogP -4.41
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(C1C(C1C(=O)O)C(=O)O)C(=O)O
Isomeric SMILES N[C@@H](C1[C@H]([C@@H]1C(=O)O)C(=O)O)C(=O)O
InChI InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
InChI Key MATPZHBYOVDBLI-JJYYJPOSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(1R,2R)-3-[(1S)-1-amino-2-hydroxy-2-oxoethyl]cyclopropane-1,2-dicarboxylic acid
Database Links Click here for help
BindingDB Ligand 50115569
CAS Registry No. 147782-19-2 (source: Scifinder)
ChEMBL Ligand CHEMBL284193
GtoPdb PubChem SID 135650164
PubChem CID 5310979
RCSB PDB Ligand 2CG
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