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- ChemComp-IYM: [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4... -

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Basic information

EntryDatabase: PDB chemical components / ID: IYM
NameName: [(1S)-7-ethoxy-6-methoxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-morpholin-4-yl-methanone

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Chemical information

Composition
Formula: C28H35N3O5 / Number of atoms: 71 / Formula weight: 493.595 / Formal charge: 0
Others

7yk7

Type: non-polymer / PDB classification: HETAIN / Three letter code: IYM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7YK7
History
Create componentAug 3, 2022
Initial releaseMar 1, 2023
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 3.385CCOc1cc2[CH](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1OC)CCN(C2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385CCOc1cc2[C@H](CCc3c[nH]c4ccc(OC)cc34)N(CCc2cc1OC)C(=O)N5CCOCC5
OpenEye OEToolkits 2.0.7CCOc1cc2c(cc1OC)CCN([C@H]2CCc3c[nH]c4c3cc(cc4)OC)C(=O)N5CCOCC5

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InChI

InChI 1.06InChI=1S/C28H35N3O5/c1-4-36-27-17-23-19(15-26(27)34-3)9-10-31(28(32)30-11-13-35-14-12-30)25(23)8-5-20-18-29-24-7-6-21(33-2)16-22(20)24/h6-7,15-18,25,29H,4-5,8-14H2,1-3H3/t25-/m0/s1

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InChIKey

InChI 1.06LDKWYCXARVLWDX-VWLOTQADSA-N

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PDB entries

Showing all 1 items

PDB-7yk7:
Cryo-EM structure of the DC591053-bound human relaxin family peptide receptor 4 (RXFP4)-Gi complex

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