KH064   Click here for help

GtoPdb Ligand ID: 6703

Synonyms: sPLA2-2A inhibitor, compound 2b [1]
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 4
Hydrogen bond donors 2
Rotatable bonds 17
Topological polar surface area 75.63
Molecular weight 487.27
XLogP 7.11
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCC(Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1
Isomeric SMILES OC(=O)CC[C@@H](Cc1ccc(cc1)OCc1ccccc1)NC(=O)CCCCCCc1ccccc1
InChI InChI=1S/C31H37NO4/c33-30(16-10-2-1-5-11-25-12-6-3-7-13-25)32-28(19-22-31(34)35)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H,32,33)(H,34,35)/t28-/m0/s1
InChI Key KWLUIYFCMHKLKY-NDEPHWFRSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4S)-4-(7-phenylheptanoylamino)-5-[4-(phenylmethoxy)phenyl]pentanoic acid
Synonyms Click here for help
sPLA2-2A inhibitor, compound 2b [1]
Database Links Click here for help
ChEMBL Ligand CHEMBL1084102
GtoPdb PubChem SID 178103314
PubChem CID 446400
RCSB PDB Ligand BHP
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