Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

DWB : Summary

Code

DWB

One-letter code

X

Molecule name

(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
OpenEye OEToolkits 1.7.6 (4S)-2'-(5-chloranyl-2-fluoranyl-phenyl)-7'-methoxy-spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

Formula

C22 H16 Cl F N2 O3

Formal charge

0

Molecular weight

410.825 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5
SMILES CACTVS 3.370 COc1ccc2Oc3ccc(cc3[C]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)C3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl
Canonical SMILES CACTVS 3.370 COc1ccc2Oc3ccc(cc3[C@@]4(COC(=N4)N)c2c1)c5cc(Cl)ccc5F
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)[C@]3(COC(=N3)N)c4cc(ccc4O2)c5cc(ccc5F)Cl

IUPAC InChI

InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1

IUPAC InChI key

WIRKEQRUHLXVOQ-QFIPXVFZSA-N
DWB

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-03

Last modified at

2012-09-07

Status

Released

Obsoleted

Not Assigned