Chemical Components in the PDB

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0UP : Summary

Code

0UP

One-letter code

X

Molecule name

4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
OpenEye OEToolkits 1.7.6 4-[[(6R,9S)-1-(3-fluorophenyl)-3,9-dimethyl-2,2-bis(oxidanylidene)-2$l^{6}-thia-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxy-phenol

Formula

C24 H32 F N3 O4 S

Formal charge

0

Molecular weight

477.592 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
SMILES CACTVS 3.370 CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
SMILES OpenEye OEToolkits 1.7.6 CC1CC2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C
Canonical SMILES CACTVS 3.370 CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C

IUPAC InChI

InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1

IUPAC InChI key

UICGCQDWRACUBV-MHECFPHRSA-N
0UP

wwPDB Information

Atom count

65 (33 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