Chemical Components in the PDB

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0GS : Summary

Code

0GS

One-letter code

X

Molecule name

(3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
OpenEye OEToolkits 1.7.6 (3S,4S,5R)-3-[(4-azanyl-3-bromanyl-5-fluoranyl-phenyl)methyl]-5-[[3-[1,1-bis(fluoranyl)ethyl]phenyl]methylamino]-1,1-bis(oxidanylidene)thian-4-ol

Formula

C21 H24 Br F3 N2 O3 S

Formal charge

0

Molecular weight

521.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S2(=O)CC(C(O)C(NCc1cccc(c1)C(F)(F)C)C2)Cc3cc(F)c(N)c(Br)c3
SMILES CACTVS 3.370 CC(F)(F)c1cccc(CN[CH]2C[S](=O)(=O)C[CH](Cc3cc(F)c(N)c(Br)c3)[CH]2O)c1
SMILES OpenEye OEToolkits 1.7.6 CC(c1cccc(c1)CNC2CS(=O)(=O)CC(C2O)Cc3cc(c(c(c3)Br)N)F)(F)F
Canonical SMILES CACTVS 3.370 CC(F)(F)c1cccc(CN[C@H]2C[S](=O)(=O)C[C@@H](Cc3cc(F)c(N)c(Br)c3)[C@@H]2O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(c1cccc(c1)CN[C@H]2CS(=O)(=O)C[C@H]([C@@H]2O)Cc3cc(c(c(c3)Br)N)F)(F)F

IUPAC InChI

InChI=1S/C21H24BrF3N2O3S/c1-21(24,25)15-4-2-3-12(6-15)9-27-18-11-31(29,30)10-14(20(18)28)5-13-7-16(22)19(26)17(23)8-13/h2-4,6-8,14,18,20,27-28H,5,9-11,26H2,1H3/t14-,18+,20+/m1/s1

IUPAC InChI key

QBRKIXCNLLQOPH-WNYOCNMUSA-N
0GS

wwPDB Information

Atom count

55 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-11

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned