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- ChemComp-T73: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate -

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Basic information

EntryDatabase: PDB chemical components / ID: T73
NameName: (1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate

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Chemical information

Composition
Formula: C17H22O3 / Number of atoms: 42 / Formula weight: 274.355 / Formal charge: 0
Others

5iaw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: T73 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IAW
History
Create componentFeb 26, 2016
Initial releaseMar 8, 2017
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(OC1C2(C(C(C1)CC2)(C)C)C)c3ccc(cc3)O
CACTVS 3.385CC1(C)[CH]2CC[C]1(C)[CH](C2)OC(=O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.4CC1(C2CCC1(C(C2)OC(=O)c3ccc(cc3)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC1(C)[C@H]2CC[C@]1(C)[C@@H](C2)OC(=O)c3ccc(O)cc3
OpenEye OEToolkits 2.0.4C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C17H22O3/c1-16(2)12-8-9-17(16,3)14(10-12)20-15(19)11-4-6-13(18)7-5-11/h4-7,12,14,18H,8-10H2,1-3H3/t12-,14+,17+/m0/s1

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InChIKey

InChI 1.03WZBMPPVYPMMRNT-DXCKQFNASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 4-hydroxybenzoate
OpenEye OEToolkits 2.0.4[(1~{S},3~{R},4~{S})-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 4-oxidanylbenzoate

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PDB entries

Showing all 1 items

PDB-5iaw:
Novel natural FXR modulator with a unique binding mode

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