Chemical Components in the PDB

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QZO : Summary

Code

QZO

One-letter code

X

Molecule name

(1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,6R,7S)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},6~{R},7~{S})-3-(7-fluoranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid

Formula

C17 H15 F N4 O2

Formal charge

0

Molecular weight

326.325 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12
SMILES CACTVS 3.385 OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1[C@@H]2CCN(C[C@H]12)c3ncnc4[nH]c5cc(F)ccc5c34
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@@H]5[C@H](C4)[C@H]5C(=O)O

IUPAC InChI

InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m1/s1

IUPAC InChI key

FZCZCOHJHKTFMC-CDMKHQONSA-N
QZO

wwPDB Information

Atom count

39 (24 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