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- ChemComp-ECK: (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ECK
NameName: (3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-17-[(6~{R})-2,10-dimethyl-2-oxidanyl-undecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol

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Chemical information

Composition
Formula: C32H56O2 / Number of atoms: 90 / Formula weight: 472.786 / Formal charge: 0
Others

7qp4

Type: non-polymer / PDB classification: HETAIN / Three letter code: ECK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QP4
History
Create componentJan 5, 2022
Modify descriptorAug 22, 2022
Initial releaseDec 14, 2022
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 3.385CC(C)CCC[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 2.0.7CC(C)CCCC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
OpenEye OEToolkits 2.0.7CC(C)CCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C

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InChI

InChI 1.06InChI=1S/C32H56O2/c1-22(2)9-7-10-23(11-8-18-30(3,4)34)27-14-15-28-26-13-12-24-21-25(33)16-19-31(24,5)29(26)17-20-32(27,28)6/h12,22-23,25-29,33-34H,7-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

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InChIKey

InChI 1.06MDQUOZBEMDXUCO-PTHRTHQKSA-N

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PDB entries

Showing all 1 items

PDB-7qp4:
Complex of a Gemini-cholesterol analogue with Retinoid-related Orphan Receptor gamma

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