LY134046   Click here for help

GtoPdb Ligand ID: 6631

Synonyms: LY 134046 | LY-134046
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 1
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 12.03
Molecular weight 215.03
XLogP 2.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc2c(c1Cl)CNCCC2
Isomeric SMILES Clc1ccc2c(c1Cl)CNCCC2
InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
InChI Key IADAQXMUWITWNG-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
Synonyms Click here for help
LY 134046 | LY-134046
Database Links Click here for help
CAS Registry No. 71274-97-0
ChEMBL Ligand CHEMBL38681
GtoPdb PubChem SID 178103244
PubChem CID 121938
RCSB PDB Ligand LY1
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SynPHARM 78567 (in complex with Phenylethanolamine N-methyltransferase)