Chemical Components in the PDB

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VVX : Summary

Code

VVX

One-letter code

X

Molecule name

6-(1H-Indol-4-yl)-4-(5-{[4-(1-methylethyl)-1-piperazinyl]methyl}-1,3-oxazol-2-yl)-1H-indazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 2-[6-(1H-indol-4-yl)-1H-indazol-4-yl]-5-[(4-propan-2-ylpiperazin-1-yl)methyl]-1,3-oxazole

Formula

C26 H28 N6 O

Formal charge

0

Molecular weight

440.54 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6
Canonical SMILES CACTVS 3.385 CC(C)N1CCN(CC1)Cc2oc(nc2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)N1CCN(CC1)Cc2cnc(o2)c3cc(cc4c3cn[nH]4)c5cccc6c5cc[nH]6

IUPAC InChI

InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)

IUPAC InChI key

MCIDWGZGWVSZMK-UHFFFAOYSA-N
VVX

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

2015-08-26

Last modified at

2015-09-11

Status

Released

Obsoleted

Not Assigned