Chemical Components in the PDB

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6VU : Summary

Code

6VU

One-letter code

X

Molecule name

1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]benzimidazole-2-carboxamide

Formula

C27 H41 N5 O4

Formal charge

0

Molecular weight

499.646 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4
SMILES OpenEye OEToolkits 2.0.5 CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC
Canonical SMILES CACTVS 3.385 COCCCCn1c2ccccc2nc1C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3nc4ccccc4n3CCCCOC

IUPAC InChI

InChI=1S/C27H41N5O4/c1-20(2)19-32(22-16-21(17-28-18-22)26(33)30-11-14-36-15-12-30)27(34)25-29-23-8-4-5-9-24(23)31(25)10-6-7-13-35-3/h4-5,8-9,20-22,28H,6-7,10-19H2,1-3H3/t21-,22+/m1/s1

IUPAC InChI key

RHIBAIKQWJNESW-YADHBBJMSA-N
6VU

wwPDB Information

Atom count

77 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-06

Last modified at

2017-06-30

Status

Released

Obsoleted

Not Assigned