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- ChemComp-Q30: 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q30
NameName: 3-[(3S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,5,14-tris(oxidanyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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Chemical information

Composition
Formula: C23H34O5 / Number of atoms: 62 / Formula weight: 390.513 / Formal charge: 0
Others

8ino

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8INO
History
Create componentMar 15, 2023
Initial releaseJan 24, 2024
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

CACTVS 3.385C[C]12CC[CH](O)C[C]1(O)CC[CH]3[CH]2CC[C]4(C)[CH](CC[C]34O)C5=CC(=O)OC5
OpenEye OEToolkits 2.0.7CC12CCC(CC1(CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@H]3[C@@H]2CC[C@]4(C)[C@H](CC[C@]34O)C5=CC(=O)OC5
OpenEye OEToolkits 2.0.7C[C@]12CC[C@@H](C[C@]1(CC[C@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O

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InChI

InChI 1.06InChI=1S/C23H34O5/c1-20-7-3-15(24)12-22(20,26)9-5-18-17(20)4-8-21(2)16(6-10-23(18,21)27)14-11-19(25)28-13-14/h11,15-18,24,26-27H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,20+,21+,22-,23-/m0/s1

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InChIKey

InChI 1.06QJPCKAJTLHDNCS-STPRYWCXSA-N

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PDB entries

Showing all 1 items

PDB-8ino:
Crystal structure of UGT74AN3 in complex UDP and PER

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