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- ChemComp-8QL: (3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8QL
NameName: (3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

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Chemical information

Composition
Formula: C19H30O2 / Number of atoms: 51 / Formula weight: 290.44 / Formal charge: 0
Others

5y7n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8QL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y7N
History
Create componentAug 25, 2017
Initial releaseAug 29, 2018
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]12CCC[CH]1[CH]3C[CH](O)C4=C[CH](O)CC[C]4(C)[CH]3CC2
OpenEye OEToolkits 2.0.6CC12CCCC1C3CC(C4=CC(CCC4(C3CC2)C)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@]12CCC[C@@H]1[C@@H]3C[C@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC2
OpenEye OEToolkits 2.0.6C[C@@]12CCC[C@@H]1[C@@H]3C[C@@H](C4=C[C@H](CC[C@@]4([C@H]3CC2)C)O)O

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InChI

InChI 1.03InChI=1S/C19H30O2/c1-18-7-3-4-14(18)13-11-17(21)16-10-12(20)5-9-19(16,2)15(13)6-8-18/h10,12-15,17,20-21H,3-9,11H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+/m0/s1

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InChIKey

InChI 1.03ILCBKPIQQXGQQW-FHIGQFGOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(3~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{R})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol

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PDB entries

Showing all 1 items

PDB-5y7n:
Crystal structure of AKR1B10 in complex with NADP+ and Androst-4-ene-3-beta-6-alpha-diol

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