Chemical Components in the PDB

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DBO : Summary

Code

DBO

One-letter code

X

Molecule name

N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHYLBENZYL)AMINO]PROPYL}DIBENZO[B,F]OXEPINE-10-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methylbenzyl)amino]propyl}dibenzo[b,f]oxepine-10-carboxamide
OpenEye OEToolkits 1.5.0 N-[(2S,3R)-3-hydroxy-4-[(3-methylphenyl)methylamino]-1-phenyl-butan-2-yl]benzo[b][1]benzoxepine-5-carboxamide

Formula

C33 H32 N2 O3

Formal charge

0

Molecular weight

504.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(C1=Cc3c(Oc2c1cccc2)cccc3)NC(Cc4ccccc4)C(O)CNCc5cccc(c5)C
SMILES CACTVS 3.341 Cc1cccc(CNC[CH](O)[CH](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)CNCC(C(Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O
Canonical SMILES CACTVS 3.341 Cc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5ccccc35)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)CNC[C@H]([C@H](Cc2ccccc2)NC(=O)C3=Cc4ccccc4Oc5c3cccc5)O

IUPAC InChI

InChI=1S/C33H32N2O3/c1-23-10-9-13-25(18-23)21-34-22-30(36)29(19-24-11-3-2-4-12-24)35-33(37)28-20-26-14-5-7-16-31(26)38-32-17-8-6-15-27(28)32/h2-18,20,29-30,34,36H,19,21-22H2,1H3,(H,35,37)/t29-,30+/m0/s1

IUPAC InChI key

BNWZCXDHHPBQOX-XZWHSSHBSA-N
DBO

wwPDB Information

Atom count

70 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned