Chemical Components in the PDB

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D6T : Summary

Code

D6T

One-letter code

X

Molecule name

~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[5-[1-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1~{H}-isoquinolin-2-yl]ethyl]phenyl]-1,2,3-triazol-4-yl]-2-propanoyl-phenyl]quinoline-2-carboxamide

Formula

C46 H50 N6 O7

Formal charge

0

Molecular weight

798.925 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(OCCOCCOCCOC)cc7C6)cc5
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(cc5)CCN6CCc7cc(c(cc7C6)OCCOCCOCCOC)OC
Canonical SMILES CACTVS 3.385 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(CCN6CCc7cc(OC)c(OCCOCCOCCOC)cc7C6)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)c1ccc(cc1NC(=O)c2ccc3ccccc3n2)c4cn(nn4)c5ccc(cc5)CCN6CCc7cc(c(cc7C6)OCCOCCOCCOC)OC

IUPAC InChI

InChI=1S/C46H50N6O7/c1-4-43(53)38-15-11-35(27-41(38)48-46(54)40-16-12-33-7-5-6-8-39(33)47-40)42-31-52(50-49-42)37-13-9-32(10-14-37)17-19-51-20-18-34-28-44(56-3)45(29-36(34)30-51)59-26-25-58-24-23-57-22-21-55-2/h5-16,27-29,31H,4,17-26,30H2,1-3H3,(H,48,54)

IUPAC InChI key

CHAZSVOPUAINSR-UHFFFAOYSA-N
D6T

wwPDB Information

Atom count

109 (59 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-03

Last modified at

2018-04-06

Status

Released

Obsoleted

Not Assigned