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- ChemComp-JGQ: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: JGQ
NameName: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid

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Chemical information

Composition
Formula: C25H30N2O4 / Number of atoms: 61 / Formula weight: 422.517 / Formal charge: 0
Others

6qsv
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JGQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QSV
History
Create componentFeb 25, 2019
Initial releaseMar 27, 2019
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 3.385CCO[CH]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[CH](C1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCOC1CCN(C(C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C

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SMILES CANONICAL

CACTVS 3.385CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@@H](C1)c4ccc(cc4)C(O)=O
OpenEye OEToolkits 2.0.7CCO[C@H]1CCN([C@@H](C1)c2ccc(cc2)C(=O)O)Cc3c4cc[nH]c4c(cc3OC)C

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InChI

InChI 1.03InChI=1S/C25H30N2O4/c1-4-31-19-10-12-27(22(14-19)17-5-7-18(8-6-17)25(28)29)15-21-20-9-11-26-24(20)16(2)13-23(21)30-3/h5-9,11,13,19,22,26H,4,10,12,14-15H2,1-3H3,(H,28,29)/t19-,22-/m0/s1

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InChIKey

InChI 1.03RENRQMCACQEWFC-UGKGYDQZSA-N

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PDB entries

Showing all 1 items

PDB-6rav:
Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid

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