Chemical Components in the PDB

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HAG : Summary

Code

HAG

One-letter code

X

Molecule name

4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 L-gamma-glutamyl-S-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R,3S,5R)-5-hydroxy-2-pentyl-oxolan-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

Formula

C19 H33 N3 O8 S

Formal charge

0

Molecular weight

463.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1C(OC(O)C1)CCCCC
SMILES CACTVS 3.341 CCCCC[CH]1O[CH](O)C[CH]1SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCC1C(CC(O1)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.341 CCCCC[C@H]1O[C@@H](O)C[C@@H]1SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCC[C@@H]1[C@H](C[C@@H](O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1

IUPAC InChI key

ICRIFHIWWXQBPY-JEJJNBGPSA-N
HAG

wwPDB Information

Atom count

64 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-27

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned