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- ChemComp-4XW: (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydrore... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4XW
NameName: (5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid
Synonyms: 9-cis-13,14-dihydroretinoic acid

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Chemical information

Composition
Formula: C20H36O2 / Number of atoms: 58 / Formula weight: 308.499 / Formal charge: 0
Others

4zsh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4XW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZSH
History
Create componentJun 18, 2015
Initial releaseMar 30, 2016
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C1(C=CCC(C1CCC(CCCC(C)CC(=O)O)C)C)(C)C
CACTVS 3.385C[CH](CCC[CH](C)CC(O)=O)CC[CH]1[CH](C)CC=CC1(C)C
OpenEye OEToolkits 1.9.2CC1CC=CC(C1CCC(C)CCCC(C)CC(=O)O)(C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC[C@@H](C)CC(O)=O)CC[C@H]1[C@@H](C)CC=CC1(C)C
OpenEye OEToolkits 1.9.2C[C@H]1CC=CC([C@H]1CC[C@H](C)CCC[C@@H](C)CC(=O)O)(C)C

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InChI

InChI 1.03InChI=1S/C20H36O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h7,13,15-18H,6,8-12,14H2,1-5H3,(H,21,22)/t15-,16-,17+,18+/m1/s1

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InChIKey

InChI 1.03IUMIJQXLDMMXRF-BDXSIMOUSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S,6S,9R,13R)-2,3-didehydro-5,6,7,8,9,10,11,12,13,14-decahydroretinoic acid
OpenEye OEToolkits 1.9.2(3R,7R)-3,7-dimethyl-9-[(1S,6S)-2,2,6-trimethylcyclohex-3-en-1-yl]nonanoic acid

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PDB entries

Showing all 1 items

PDB-4zsh:
RXR LBD in complex with 9-cis-13,14-dihydroretinoic acid

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