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- ChemComp-EIG: Mitragynine pseudoindoxyl -

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Basic information

EntryDatabase: PDB chemical components / ID: EIG
NameName: Mitragynine pseudoindoxyl
Synonyms: methyl (2E)-4-[(2S,2'S)-1'-butyl-4-methoxy-3-oxo-1,3-dihydrospiro[indole-2,3'-pyrrolidin]-2'-yl]-2-(methoxymethylidene)butanoate

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Chemical information

Composition
Formula: C23H30N2O5 / Number of atoms: 60 / Formula weight: 414.495 / Formal charge: 0
Others

7t2g

Type: non-polymer / PDB classification: HETAIN / Three letter code: EIG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T2G
History
Create componentDec 6, 2021
Initial releaseDec 7, 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

ACDLabs 12.01O=C(OC)C(=C\OC)\C1CC2N(CC1CC)CCC21Nc2cccc(OC)c2C1=O
CACTVS 3.385CC[CH]1CN2CC[C]3(Nc4cccc(OC)c4C3=O)[CH]2C[CH]1C(=COC)C(=O)OC
OpenEye OEToolkits 2.0.7CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C(=O)c4c(cccc4OC)N3

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SMILES CANONICAL

CACTVS 3.385CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC)c4C3=O)[C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC
OpenEye OEToolkits 2.0.7CCC1CN2CC[C@]3([C@@H]2CC1/C(=C\OC)/C(=O)OC)C(=O)c4c(cccc4OC)N3

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InChI

InChI 1.03InChI=1S/C23H30N2O5/c1-5-14-12-25-10-9-23(19(25)11-15(14)16(13-28-2)22(27)30-4)21(26)20-17(24-23)7-6-8-18(20)29-3/h6-8,13-15,19,24H,5,9-12H2,1-4H3/b16-13+/t14?,15-,19-,23-/m0/s1

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InChIKey

InChI 1.03BAEJBRCYKACTAA-PAIVRBTDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2E)-2-[(1'S,4'R,6'S,7'S,8'aS)-6'-ethyl-4-methoxy-3-oxo-1,2',3,3',6',7',8',8'a-octahydro-5'H-spiro[indole-2,1'-indolizin]-7'-yl]-3-methoxyprop-2-enoate
OpenEye OEToolkits 2.0.7methyl (~{E})-2-[(2~{S},8'~{a}~{S})-6'-ethyl-4-methoxy-3-oxidanylidene-spiro[1~{H}-indole-2,1'-3,5,6,7,8,8~{a}-hexahydro-2~{H}-indolizine]-7'-yl]-3-methoxy-prop-2-enoate

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PDB entries

Showing all 1 items

PDB-7t2g:
CryoEM structure of mu-opioid receptor - Gi protein complex bound to mitragynine pseudoindoxyl (MP)

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