Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GF5 : Summary

Code

GF5

One-letter code

X

Molecule name

(2S)-2-azanyl-5-[[(2R)-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-azanyl-5-[[(2~{R})-3-(2-fluorosulfonylethylsulfanyl)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C12 H20 F N3 O8 S2

Formal charge

0

Molecular weight

417.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 C(CC(=O)NC(CSCCS(=O)(=O)F)C(=O)NCC(=O)O)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CSCC[S](F)(=O)=O)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C(CC(=O)N[C@@H](CSCCS(=O)(=O)F)C(=O)NCC(=O)O)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C12H20FN3O8S2/c13-26(23,24)4-3-25-6-8(11(20)15-5-10(18)19)16-9(17)2-1-7(14)12(21)22/h7-8H,1-6,14H2,(H,15,20)(H,16,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

IUPAC InChI key

ICNGQPVIPUWGEA-YUMQZZPRSA-N
GF5

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-01

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned