Chemical Components in the PDB

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EPV : Summary

Code

EPV

One-letter code

X

Molecule name

1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(5-tert-butoxy-2-chlorophenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits 2.0.6 1-[2-chloranyl-5-[(2-methylpropan-2-yl)oxy]phenyl]-4-methyl-~{N}-(2-methylpropyl)-[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

Formula

C25 H28 Cl N5 O2

Formal charge

0

Molecular weight

465.975 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc2nc(C)c3nnc(n3c12)c4cc(ccc4Cl)OC(C)(C)C)C(NCC(C)C)=O
SMILES CACTVS 3.385 CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OC(C)(C)C)ccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC(C)(C)C

IUPAC InChI

InChI=1S/C25H28ClN5O2/c1-14(2)13-27-24(32)16-7-10-20-21(11-16)31-22(15(3)28-20)29-30-23(31)18-12-17(8-9-19(18)26)33-25(4,5)6/h7-12,14H,13H2,1-6H3,(H,27,32)

IUPAC InChI key

NVNCEIGVCOOARY-UHFFFAOYSA-N
EPV

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-01-24

Last modified at

2018-08-10

Status

Released

Obsoleted

Not Assigned