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- ChemComp-6Q5: Ursolic acid -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6Q5
NameName: Ursolic acid
Synonyms: (3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid

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Chemical information

Composition
Formula: C30H48O3 / Number of atoms: 81 / Formula weight: 456.7 / Formal charge: 0
Others

5k3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6Q5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K3M
History
Create componentMay 20, 2016
Modify formulaMay 20, 2016
Initial releaseMay 31, 2017
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 12.01OC(C32CCC1(C)C5(C(CC=C1C2C(C(CC3)C)C)C4(CCC(O)C(C)(C)C4CC5)C)C)=O
CACTVS 3.385C[CH]1CC[C]2(CC[C]3(C)C(=CC[CH]4[C]5(C)CC[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]2[CH]1C)C(O)=O
OpenEye OEToolkits 2.0.4CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
OpenEye OEToolkits 2.0.4C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

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InChIKey

InChI 1.03WCGUUGGRBIKTOS-GPOJBZKASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3beta,5beta,18alpha,20beta)-3-hydroxyurs-12-en-28-oic acid
OpenEye OEToolkits 2.0.4(1~{S},2~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-1,2,6~{a},6~{b},9,9,12~{a}-heptamethyl-10-oxidanyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydro-1~{H}-picene-4~{a}-carboxylic acid

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PDB entries

Showing all 2 items

PDB-5k3m:
Crystal structure of Retinoic acid receptor-related orphan receptor (ROR) gamma ligand binding domain complex with UUA

PDB-5x8s:
Crystal Structure of the mutant Human ROR gamma Ligand Binding Domain With Ursolic acid.

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