Chemical Components in the PDB

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VX7 : Summary

Code

VX7

One-letter code

X

Molecule name

N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(2,4-di~{tert}-butyl-5-oxidanyl-phenyl)-4-oxidanylidene-1~{H}-quinoline-3-carboxamide

Formula

C24 H28 N2 O3

Formal charge

0

Molecular weight

392.491 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2c1ccccc1NC=C2C(Nc3c(cc(c(c3)O)C(C)(C)C)C(C)(C)C)=O
SMILES CACTVS 3.385 CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C
Canonical SMILES CACTVS 3.385 CC(C)(C)c1cc(c(NC(=O)C2=CNc3ccccc3C2=O)cc1O)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(c(cc1NC(=O)C2=CNc3ccccc3C2=O)O)C(C)(C)C

IUPAC InChI

InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

IUPAC InChI key

PURKAOJPTOLRMP-UHFFFAOYSA-N
VX7

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-25

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned