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- ChemComp-QZQ: Betulinic Acid -

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Basic information

EntryDatabase: PDB chemical components / ID: QZQ
NameName: Betulinic Acid
Commentanticancer, antiinflammatory, antiretroviral*YM

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Chemical information

Composition
Formula: C30H46O3 / Number of atoms: 79 / Formula weight: 454.684 / Formal charge: 0
Others

5lsg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QZQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LSG
History
Create componentAug 26, 2016
Initial releaseAug 9, 2017
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
OpenEye OEToolkits 2.0.5CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(C5(C)C)O)C)C)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.5CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C@@H](C5(C)C)O)C)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1

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InChIKey

InChI 1.03UTRVNRSDMIXTLN-BMTJSWHCSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

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PDB entries

Showing all 1 items

PDB-5lsg:
PPARgamma complex with the betulinic acid

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