Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0UQ : Summary

Code

0UQ

One-letter code

X

Molecule name

(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
OpenEye OEToolkits 1.7.6 (6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide

Formula

C24 H32 F N3 O3 S

Formal charge

0

Molecular weight

461.593 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
SMILES OpenEye OEToolkits 1.7.6 CC1CC2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C
Canonical SMILES CACTVS 3.370 CC(C)Oc1cccc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@]2(CCN1Cc3cccc(c3)OC(C)C)CN(S(=O)(=O)N2c4cccc(c4)F)C

IUPAC InChI

InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1

IUPAC InChI key

CVPXZTQJPHYLAQ-YADARESESA-N
0UQ

wwPDB Information

Atom count

64 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-21

Last modified at

2012-09-28

Status

Released

Obsoleted

Not Assigned