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- ChemComp-QC7: (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QC7
NameName: (5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one

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Chemical information

Composition
Formula: C25H44O3 / Number of atoms: 72 / Formula weight: 392.615 / Formal charge: 0
Others

6uh4

Type: non-polymer / PDB classification: HETAIN / Three letter code: QC7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6UH4
History
Create componentOct 11, 2019
Initial releaseFeb 19, 2020
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 12.01CC(C(C)CCC(C)=O)C3(C(C)C2C(CC1CC(CCC1(C)C2CC3)O)O)C
CACTVS 3.385C[CH](CCC(C)=O)[CH](C)[C]1(C)CC[CH]2[CH]([CH](O)C[CH]3C[CH](O)CC[C]23C)[CH]1C
OpenEye OEToolkits 2.0.7CC1C2C(CCC1(C)C(C)C(C)CCC(=O)C)C3(CCC(CC3CC2O)O)C

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SMILES CANONICAL

CACTVS 3.385C[C@H](CCC(C)=O)[C@@H](C)[C@@]1(C)CC[C@H]2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]1C
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]2[C@H](CC[C@]1(C)[C@H](C)[C@H](C)CCC(=O)C)[C@]3(CC[C@H](C[C@H]3C[C@H]2O)O)C

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InChI

InChI 1.03InChI=1S/C25H44O3/c1-15(7-8-16(2)26)17(3)24(5)12-10-21-23(18(24)4)22(28)14-19-13-20(27)9-11-25(19,21)6/h15,17-23,27-28H,7-14H2,1-6H3/t15-,17-,18+,19+,20-,21+,22-,23+,24-,25+/m1/s1

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InChIKey

InChI 1.03SZOBNGKCEOANMX-IBSCZREMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R,6R)-6-[(1S,2R,4aS,4bS,7R,8aS,10R,10aS)-7,10-dihydroxy-1,2,4b-trimethyltetradecahydrophenanthren-2-yl]-5-methylheptan-2-one
OpenEye OEToolkits 2.0.7(5~{R},6~{R})-6-[(1~{S},2~{R},4~{a}~{S},4~{b}~{S},7~{R},8~{a}~{S},10~{R},10~{a}~{S})-1,2,4~{b}-trimethyl-7,10-bis(oxidanyl)-1,3,4,4~{a},5,6,7,8,8~{a},9,10,10~{a}-dodecahydrophenanthren-2-yl]-5-methyl-heptan-2-one

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PDB entries

Showing all 1 items

PDB-6uh4:
B. theta Bile Salt Hydrolase with covalent inhibitor

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