Chemical Components in the PDB

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QZF : Summary

Code

QZF

One-letter code

X

Molecule name

(8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (8R)-8-fluoro-6-(9H-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid
OpenEye OEToolkits 2.0.7 (8~{R})-8-fluoranyl-6-(9~{H}-pyrimido[4,5-b]indol-4-yl)-6-azaspiro[3.4]octane-8-carboxylic acid

Formula

C18 H17 F N4 O2

Formal charge

0

Molecular weight

340.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1(F)CN(CC21CCC2)c1ncnc2[NH]c3ccccc3c12
SMILES CACTVS 3.385 OC(=O)[C]1(F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4CC5(CCC5)C(C4)(C(=O)O)F
Canonical SMILES CACTVS 3.385 OC(=O)[C@]1(F)CN(CC12CCC2)c3ncnc4[nH]c5ccccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c3c([nH]2)ncnc3N4C[C@](C5(C4)CCC5)(C(=O)O)F

IUPAC InChI

InChI=1S/C18H17FN4O2/c19-18(16(24)25)9-23(8-17(18)6-3-7-17)15-13-11-4-1-2-5-12(11)22-14(13)20-10-21-15/h1-2,4-5,10H,3,6-9H2,(H,24,25)(H,20,21,22)/t18-/m1/s1

IUPAC InChI key

DRYOZRKBYUHNNN-GOSISDBHSA-N
QZF

wwPDB Information

Atom count

42 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned