Chemical Components in the PDB

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VO8 : Summary

Code

VO8

One-letter code

X

Molecule name

5-(2-{2-[2-oxo-3-(prop-2-enoyl)-2,3-dihydro-1H-benzimidazol-1-yl]ethoxy}phenoxy)naphthalene-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{2-[2-(2-oxo-3-propanoyl-2,3-dihydro-1H-benzimidazol-1-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
OpenEye OEToolkits 2.0.7 5-[2-[2-(2-oxidanylidene-3-propanoyl-benzimidazol-1-yl)ethoxy]phenoxy]naphthalene-2-carbonitrile

Formula

C29 H23 N3 O4

Formal charge

0

Molecular weight

477.511 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc1ccc2c(c1)cccc2Oc1ccccc1OCCN1c2ccccc2N(C(=O)CC)C1=O
SMILES CACTVS 3.385 CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cccc5c4ccc(c5)C#N
Canonical SMILES CACTVS 3.385 CCC(=O)N1C(=O)N(CCOc2ccccc2Oc3cccc4cc(ccc34)C#N)c5ccccc15
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1c2ccccc2N(C1=O)CCOc3ccccc3Oc4cccc5c4ccc(c5)C#N

IUPAC InChI

InChI=1S/C29H23N3O4/c1-2-28(33)32-24-10-4-3-9-23(24)31(29(32)34)16-17-35-26-11-5-6-12-27(26)36-25-13-7-8-21-18-20(19-30)14-15-22(21)25/h3-15,18H,2,16-17H2,1H3

IUPAC InChI key

LHEUAVBYYKCINL-UHFFFAOYSA-N
VO8

wwPDB Information

Atom count

59 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-09-14

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned