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- ChemComp-2I4: 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13a... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 2I4
NameName: 3alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid
Synonyms: Bevirimat

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Chemical information

Composition
Formula: C36H56O6 / Number of atoms: 98 / Formula weight: 584.826 / Formal charge: 0
Others

7r7p

Type: non-polymer / PDB classification: HETAIN / Three letter code: 2I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7R7P
History
Create componentJun 28, 2021
Modify synonymsJun 28, 2021
Modify coordinatesJun 14, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C(O)C(C)(C)CC(=O)OC1CCC2(C)C3CCC4C5C(CCC5(CCC4(C)C3(C)CCC2C1(C)C)C(=O)O)C(=C)C
CACTVS 3.385CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)CC[CH](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
OpenEye OEToolkits 2.0.7CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)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)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
OpenEye OEToolkits 2.0.7CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O

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InChI

InChI 1.03InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

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InChIKey

InChI 1.03YJEJKUQEXFSVCJ-WRFMNRASSA-N

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SYSTEMATIC NAME

ACDLabs 12.013alpha-[(3-carboxy-3-methylbutanoyl)oxy]-8alpha,9beta,10alpha,13alpha,17alpha,19beta-lup-20(29)-en-28-oic acid
OpenEye OEToolkits 2.0.7(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-(3,3-dimethyl-4-oxidanyl-4-oxidanylidene-butanoyl)oxy-5~{a},5~{b},8,8,11~{a}-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

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PDB entries

Showing all 3 items

PDB-7r7p:
Immature HIV-1 CACTD-SP1 lattice with Bevirimat (BVM) and Inositol hexakisphosphate (IP6)

PDB-9d6c:
Gag CA-SP1 immature lattice bound with Lenacapavir and Bevirimat from enveloped virus like particles

PDB-9d6e:
Gag CA-SP1 immature lattice bound with Bevirimat from enveloped virus like particles

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