Chemical Components in the PDB

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6GV : Summary

Code

6GV

One-letter code

X

Molecule name

5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methyl-N-(propan-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits 2.0.4 5-[4-(2-fluorophenyl)-5-oxidanylidene-1~{H}-1,2,4-triazol-3-yl]-~{N}-methyl-2,4-bis(oxidanyl)-~{N}-propan-2-yl-benzenesulfonamide

Formula

C18 H19 F N4 O5 S

Formal charge

0

Molecular weight

422.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(O)cc(c(C1=NNC(N1c2ccccc2F)=O)cc3S(=O)(=O)N(C)C(C)C)O
SMILES CACTVS 3.385 CC(C)N(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
SMILES OpenEye OEToolkits 2.0.4 CC(C)N(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F
Canonical SMILES CACTVS 3.385 CC(C)N(C)[S](=O)(=O)c1cc(c(O)cc1O)C2=NNC(=O)N2c3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)N(C)S(=O)(=O)c1cc(c(cc1O)O)C2=NNC(=O)N2c3ccccc3F

IUPAC InChI

InChI=1S/C18H19FN4O5S/c1-10(2)22(3)29(27,28)16-8-11(14(24)9-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-10,24-25H,1-3H3,(H,21,26)

IUPAC InChI key

CTHMRJYHFQZMQB-UHFFFAOYSA-N
6GV

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-04-07

Last modified at

2017-12-01

Status

Released

Obsoleted

Not Assigned