Chemical Components in the PDB

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Q98 : Summary

Code

Q98

One-letter code

X

Molecule name

11-oxa-8,14,18,19,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2,4,6(23),15(22),16,19-heptaen-7-one

Systematic names

Not Assigned

Formula

C17 H17 N5 O2

Formal charge

0

Molecular weight

323.349 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
SMILES OpenEye OEToolkits 2.0.7 c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3
Canonical SMILES CACTVS 3.385 O=C1NCCOCCNc2ccn3ncc(c4cccc1c4)c3n2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc-2cc(c1)C(=O)NCCOCCNc3ccn4c(c2cn4)n3

IUPAC InChI

InChI=1S/C17H17N5O2/c23-17-13-3-1-2-12(10-13)14-11-20-22-7-4-15(21-16(14)22)18-5-8-24-9-6-19-17/h1-4,7,10-11H,5-6,8-9H2,(H,18,21)(H,19,23)

IUPAC InChI key

SOQJGMPMKVQEAL-UHFFFAOYSA-N
Q98

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-27

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned