Chemical Components in the PDB

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DB0 : Summary

Code

DB0

One-letter code

X

Molecule name

N-(DIBENZO[B,F]OXEPIN-10-YLMETHYL)-N-METHYL-N-PROP-2-YNYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(dibenzo[b,f]oxepin-10-ylmethyl)-N-methylprop-2-yn-1-amine
OpenEye OEToolkits 1.5.0 N-(benzo[b][1]benzoxepin-6-ylmethyl)-N-methyl-prop-2-yn-1-amine

Formula

C19 H17 N O

Formal charge

0

Molecular weight

275.344 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C#CCN(C)CC1=Cc3c(Oc2c1cccc2)cccc3
SMILES CACTVS 3.341 CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13
SMILES OpenEye OEToolkits 1.5.0 CN(CC#C)CC1=Cc2ccccc2Oc3c1cccc3
Canonical SMILES CACTVS 3.341 CN(CC#C)CC1=Cc2ccccc2Oc3ccccc13
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N@](CC#C)CC1=Cc2ccccc2Oc3c1cccc3

IUPAC InChI

InChI=1S/C19H17NO/c1-3-12-20(2)14-16-13-15-8-4-6-10-18(15)21-19-11-7-5-9-17(16)19/h1,4-11,13H,12,14H2,2H3

IUPAC InChI key

QLMMOGWZCFQAPU-UHFFFAOYSA-N
DB0

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned