[3H]9-cis-retinoic acid   Click here for help

GtoPdb Ligand ID: 5383

Synonyms: [3H]-9-cis-retinoic acid
PDB Ligand  Ligand is labelled  Ligand is radioactive
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 5
Topological polar surface area 37.3
Molecular weight 300.21
XLogP 6.25
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C
Isomeric SMILES C/C(=C/C=C/C(=C/C(=O)O)/C)/C=C/C1=C(C)CCCC1(C)C
InChI InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+
InChI Key SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
Synonyms Click here for help
[3H]-9-cis-retinoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL705
DrugCentral Ligand 3862
GtoPdb PubChem SID 178102041
PubChem CID 449171
RCSB PDB Ligand 9CR
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