Chemical Components in the PDB

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SQZ : Summary

Code

SQZ

One-letter code

X

Molecule name

5-[1-[(1S)-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole

Synonyms

(S)-5-(1-(1-(4-fluorophenyl)ethyl)-1H-[1,2,3]triazolo[4,5-c]quinolin-8-yl)benzo[d]oxazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 5-[1-[(1~{S})-1-(4-fluorophenyl)ethyl]-[1,2,3]triazolo[4,5-c]quinolin-8-yl]-1,3-benzoxazole

Formula

C24 H16 F N5 O

Formal charge

0

Molecular weight

409.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
SMILES OpenEye OEToolkits 2.0.6 CC(c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6
Canonical SMILES CACTVS 3.385 C[C@H](n1nnc2cnc3ccc(cc3c12)c4ccc5ocnc5c4)c6ccc(F)cc6
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](c1ccc(cc1)F)n2c3c4cc(ccc4ncc3nn2)c5ccc6c(c5)nco6

IUPAC InChI

InChI=1S/C24H16FN5O/c1-14(15-2-6-18(25)7-3-15)30-24-19-10-16(4-8-20(19)26-12-22(24)28-29-30)17-5-9-23-21(11-17)27-13-31-23/h2-14H,1H3/t14-/m0/s1

IUPAC InChI key

BHKVSOQUPYXVRZ-AWEZNQCLSA-N
SQZ

wwPDB Information

Atom count

47 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned