Chemical Components in the PDB

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8UX : Summary

Code

8UX

One-letter code

X

Molecule name

(2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

Synonyms

staphylopine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-4-[[(2~{R})-3-(1~{H}-imidazol-4-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]butanoic acid

Formula

C13 H20 N4 O6

Formal charge

0

Molecular weight

328.321 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N[CH](CCN[CH](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C(=O)O)NC(CCNC(Cc1c[nH]cn1)C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@H](N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H](C(=O)O)N[C@@H](CCN[C@H](Cc1c[nH]cn1)C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C13H20N4O6/c1-7(11(18)19)17-9(12(20)21)2-3-15-10(13(22)23)4-8-5-14-6-16-8/h5-7,9-10,15,17H,2-4H2,1H3,(H,14,16)(H,18,19)(H,20,21)(H,22,23)/t7-,9-,10+/m0/s1

IUPAC InChI key

WLNNYKMTYVPSDL-UJNFCWOMSA-N
8UX

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-28

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned