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- ChemComp-M9Q: ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7... -

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Basic information

EntryDatabase: PDB chemical components / ID: M9Q
NameName: ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7- ...Name: ethyl (~{Z})-3-[1-[(~{E},1~{R},4~{R})-4-[(1~{R},3~{a}~{S},4~{E},7~{a}~{R})-7~{a}-methyl-4-[(2~{Z})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]-1-oxidanyl-pent-2-enyl]cyclopropyl]prop-2-enoate

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Chemical information

Composition
Formula: C32H46O5 / Number of atoms: 83 / Formula weight: 510.705 / Formal charge: 0
Others

6t2m

Type: non-polymer / PDB classification: HETAIN / Three letter code: M9Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6T2M
History
Create componentOct 9, 2019
Initial releaseAug 26, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.385CCOC(=O)C=CC1(CC1)[CH](O)C=C[CH](C)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
OpenEye OEToolkits 2.0.7CCOC(=O)C=CC1(CC1)C(C=CC(C)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C)O

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)\C=C/C1(CC1)[C@H](O)\C=C\[C@@H](C)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C\4C[C@@H](O)C[C@H](O)C\4=C
OpenEye OEToolkits 2.0.7CCOC(=O)/C=C\C1(CC1)[C@@H](/C=C/[C@@H](C)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C)O

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InChI

InChI 1.03InChI=1S/C32H46O5/c1-5-37-30(36)14-16-32(17-18-32)29(35)13-8-21(2)26-11-12-27-23(7-6-15-31(26,27)4)9-10-24-19-25(33)20-28(34)22(24)3/h8-10,13-14,16,21,25-29,33-35H,3,5-7,11-12,15,17-20H2,1-2,4H3/b13-8+,16-14-,23-9+,24-10-/t21-,25-,26-,27+,28+,29-,31-/m1/s1

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InChIKey

InChI 1.03FUDAEUIGIJZUAY-MRFCKDSNSA-N

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PDB entries

Showing all 1 items

PDB-6t2m:
VDR-ZK168281 complex

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