Chemical Components in the PDB

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V4Q : Summary

Code

V4Q

One-letter code

X

Molecule name

N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

Synonyms

146282356

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide

Formula

C28 H24 F N7 O2

Formal charge

0

Molecular weight

509.534 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6
Canonical SMILES CACTVS 3.385 CCOc1ccc(nc1)c2nnc([C@@H]3C[C@H](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(nc1)c2nnc(n2c3ccccc3F)C4CC(C4)NC(=O)c5cccc6c5nccn6

IUPAC InChI

InChI=1S/C28H24FN7O2/c1-2-38-19-10-11-23(32-16-19)27-35-34-26(36(27)24-9-4-3-7-21(24)29)17-14-18(15-17)33-28(37)20-6-5-8-22-25(20)31-13-12-30-22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-

IUPAC InChI key

ARCOJIXZDJYBCH-IYARVYRRSA-N
V4Q

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-12

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned