SB 612111   Click here for help

GtoPdb Ligand ID: 1693

Synonyms: SB-612111 | SB612111
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 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 23.47
Molecular weight 417.16
XLogP 6.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(CCc2c1cccc2C)CN1CCC(CC1)c1c(Cl)cccc1Cl
Isomeric SMILES O[C@H]1C[C@H](CCc2c1cccc2C)CN1CCC(CC1)c1c(Cl)cccc1Cl
InChI InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1
InChI Key OHRDCQFCAWLDBP-SBUREZEXSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(7S,9S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-ol
Synonyms Click here for help
SB-612111 | SB612111
Database Links Click here for help
ChEMBL Ligand CHEMBL559569
GtoPdb PubChem SID 135651011
PubChem CID 10047612
RCSB PDB Ligand DGW
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SynPHARM 3979 (in complex with NOP receptor)
82972 (in complex with NOP receptor)
Wikipedia SB-612,111