Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

Q7K : Summary

Code

Q7K

One-letter code

X

Molecule name

11,15-dimethyl-6-(oxan-4-yloxy)-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

C25 H32 N6 O4

Formal charge

0

Molecular weight

480.559 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 CN1CCCN(C(=O)COc2cc(ccc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C
Canonical SMILES CACTVS 3.385 CN1CCCN(C)C(=O)COc2cc(Nc3ncnc4[nH]cc(C1)c34)ccc2OC5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCCN(C(=O)COc2cc(ccc2OC3CCOCC3)Nc4c5c(c[nH]c5ncn4)C1)C

IUPAC InChI

InChI=1S/C25H32N6O4/c1-30-8-3-9-31(2)22(32)15-34-21-12-18(4-5-20(21)35-19-6-10-33-11-7-19)29-25-23-17(14-30)13-26-24(23)27-16-28-25/h4-5,12-13,16,19H,3,6-11,14-15H2,1-2H3,(H2,26,27,28,29)

IUPAC InChI key

QMBXNOSHZHHYKG-UHFFFAOYSA-N
Q7K

wwPDB Information

Atom count

67 (35 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