Chemical Components in the PDB

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3OT : Summary

Code

3OT

One-letter code

X

Molecule name

2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
OpenEye OEToolkits 1.9.2 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one

Formula

C29 H31 N3 O3

Formal charge

0

Molecular weight

469.575 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CC=C(C=C1OC)c2cc3nc(n(c3cc2)CCN4CCOCC4)CCc5ccccc5
SMILES CACTVS 3.385 COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
SMILES OpenEye OEToolkits 1.9.2 COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5
Canonical SMILES CACTVS 3.385 COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
Canonical SMILES OpenEye OEToolkits 1.9.2 COC1=CC(=CC=CC1=O)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccccc5

IUPAC InChI

InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3

IUPAC InChI key

ZSTNBLSPAMZIQD-UHFFFAOYSA-N
3OT

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-09-30

Last modified at

2015-10-23

Status

Released

Obsoleted

Not Assigned