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- ChemComp-6IB: 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6IB
NameName: 2-[4-methoxy-3-[[2-methoxy-3-[[2-methoxy-5-[2-(methylamino)ethyl]phenyl]methyl]-5-[2-(methylamino)ethyl]phenyl]methyl]phenyl]-~{N}-methyl-ethanamine

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Chemical information

Composition
Formula: C32H45N3O3 / Number of atoms: 83 / Formula weight: 519.718 / Formal charge: 0
Others

7vdg
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6IB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VDG
History
Create componentSep 15, 2021
Initial releaseDec 1, 2021
External linksUniChem / ChemSpider / Brenda / GtoPharmacology / Nikkaji / PubChem / SureChEMBL / 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 3.385CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
OpenEye OEToolkits 2.0.7CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC

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SMILES CANONICAL

CACTVS 3.385CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1
OpenEye OEToolkits 2.0.7CNCCc1ccc(c(c1)Cc2cc(cc(c2OC)Cc3cc(ccc3OC)CCNC)CCNC)OC

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InChI

InChI 1.03InChI=1S/C32H45N3O3/c1-33-14-11-23-7-9-30(36-4)26(17-23)21-28-19-25(13-16-35-3)20-29(32(28)38-6)22-27-18-24(12-15-34-2)8-10-31(27)37-5/h7-10,17-20,33-35H,11-16,21-22H2,1-6H3

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InChIKey

InChI 1.03DXEVTBAWIGXNAW-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7vdh:
Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80, state2

PDB-7vv5:
Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80, state1

PDB-7vv6:
Cryo-EM structure of pseudoallergen receptor MRGPRX2 complex with C48/80 (local)

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