Chemical Components in the PDB

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P9H : Summary

Code

P9H

One-letter code

X

Molecule name

(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Synonyms

Glutathionyl-cinnamaldehyde

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[(1~{R})-3-oxidanylidene-1-phenyl-propyl]sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Formula

C19 H25 N3 O7 S

Formal charge

0

Molecular weight

439.483 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CS[CH](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CS[C@H](CC=O)c1ccccc1)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](CC=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C19H25N3O7S/c20-13(19(28)29)6-7-16(24)22-14(18(27)21-10-17(25)26)11-30-15(8-9-23)12-4-2-1-3-5-12/h1-5,9,13-15H,6-8,10-11,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t13-,14-,15+/m0/s1

IUPAC InChI key

OOFSDLPAAPKBNR-SOUVJXGZSA-N
P9H

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned