1-benzyl-APDC   Click here for help

GtoPdb Ligand ID: 1436

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 103.86
Molecular weight 264.11
XLogP -2.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C1CC(CN1Cc1ccccc1)(N)C(=O)O
Isomeric SMILES OC(=O)[C@H]1C[C@](CN1Cc1ccccc1)(N)C(=O)O
InChI InChI=1S/C13H16N2O4/c14-13(12(18)19)6-10(11(16)17)15(8-13)7-9-4-2-1-3-5-9/h1-5,10H,6-8,14H2,(H,16,17)(H,18,19)/t10-,13-/m1/s1
InChI Key LYCSUAGKQMUTBR-ZWNOBZJWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-amino-1-(phenylmethyl)pyrrolidine-2,4-dicarboxylic acid
Database Links Click here for help
BindingDB Ligand 50071161
CAS Registry No. 171336-76-8 (source: Scifinder)
ChEMBL Ligand CHEMBL60238
GtoPdb PubChem SID 135649658
PubChem CID 15508178
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