Chemical Components in the PDB

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Q8K : Summary

Code

Q8K

One-letter code

X

Molecule name

11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one

Systematic names

Not Assigned

Formula

C22 H24 N6 O2

Formal charge

0

Molecular weight

404.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
SMILES OpenEye OEToolkits 2.0.7 c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5
Canonical SMILES CACTVS 3.385 OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5

IUPAC InChI

InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+

IUPAC InChI key

KDPZCAWIEDVXCS-ZHACJKMWSA-N
Q8K

wwPDB Information

Atom count

54 (30 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