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
Search Google for chemical match using the InChIKey OHRDCQFCAWLDBP-SBUREZEXSA-N
Search Google for chemicals with the same backbone OHRDCQFCAWLDBP
SynPHARM 3979 (in complex with NOP receptor)
82972 (in complex with NOP receptor)
UniChem Compound Search for chemical match using the InChIKey OHRDCQFCAWLDBP-SBUREZEXSA-N
UniChem Connectivity Search for chemical match using the InChIKey OHRDCQFCAWLDBP-SBUREZEXSA-N
Wikipedia SB-612,111