(S)-4-AHCP   Click here for help

GtoPdb Ligand ID: 4069

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 3
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 109.58
Molecular weight 238.1
XLogP -1.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)C(CC1=CCCCc2c1c(O)no2)N
Isomeric SMILES OC(=O)[C@H](CC1=CCCCc2c1c(O)no2)N
InChI InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
InChI Key HJEPOXZLPHUVFE-ZETCQYMHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-amino-3-(3-oxo-7,8-dihydro-6H-cyclohepta[d][1,2]oxazol-4-yl)propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL28472
DrugBank Ligand DB04152
GtoPdb PubChem SID 178100892
PubChem CID 5288598
RCSB PDB Ligand IBC
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