compound 21 [PMID: 21185185]   

GtoPdb Ligand ID: 5789

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 144.23
Molecular weight 389.15
XLogP 1.27
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCC(=C(C1)NC(=O)C(Cc1onc(n1)c1ccc(cn1)F)N)C(=O)O
Isomeric SMILES C[C@@H]1CCC(=C(C1)NC(=O)[C@H](Cc1onc(n1)c1ccc(cn1)F)N)C(=O)O
InChI InChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1
InChI Key CDYGJIFOATYSNF-SKDRFNHKSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoropyridin-2-yl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid
Database Links
ChEMBL Ligand CHEMBL1770358
GtoPdb PubChem SID 178102414
PubChem CID 53238781
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