Chemical Components in the PDB

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Q7Q : Summary

Code

Q7Q

One-letter code

X

Molecule name

6-(2-methoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one

Systematic names

Not Assigned

Formula

C22 H28 N6 O4

Formal charge

0

Molecular weight

440.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCOc1ccc2Nc3ncnc4[nH]cc(CNCCCN(C)C(=O)COc1c2)c34
SMILES OpenEye OEToolkits 2.0.7 CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OCC1=O)OCCOC
Canonical SMILES CACTVS 3.385 COCCOc1ccc2Nc3ncnc4[nH]cc(CNCCCN(C)C(=O)COc1c2)c34
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCCNCc2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)OCC1=O)OCCOC

IUPAC InChI

InChI=1S/C22H28N6O4/c1-28-7-3-6-23-11-15-12-24-21-20(15)22(26-14-25-21)27-16-4-5-17(31-9-8-30-2)18(10-16)32-13-19(28)29/h4-5,10,12,14,23H,3,6-9,11,13H2,1-2H3,(H2,24,25,26,27)

IUPAC InChI key

MPVLMOBPNHBSRH-UHFFFAOYSA-N
Q7Q

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-26

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned