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- ChemComp-8DZ: (1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8DZ
NameName: (1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)

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Chemical information

Composition
Formula: C31H44N2O10 / Number of atoms: 87 / Formula weight: 604.688 / Formal charge: 0
Others

6ob7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8DZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OB7
History
Create componentMar 21, 2019
Initial releaseJul 3, 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

ACDLabs 12.01COc3cc(C(OCCCN2CCCN(CCCOC(=O)c1cc(c(c(c1)OC)OC)OC)CC2)=O)cc(c3OC)OC
CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)c3cc(c(c(c3)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

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InChIKey

InChI 1.03QVZCXCJXTMIDME-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
OpenEye OEToolkits 2.0.73-[4-[3-(3,4,5-trimethoxyphenyl)carbonyloxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

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PDB entries

Showing all 1 items

PDB-6ob7:
Human equilibrative nucleoside transporter-1, dilazep bound

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