Chemical Components in the PDB

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8QA : Summary

Code

8QA

One-letter code

X

Molecule name

(2S)-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-6-[(5-oxidanyl-5-oxidanylidene-pentanethioyl)amino]hexanoic acid

Formula

C11 H20 N2 O4 S

Formal charge

0

Molecular weight

276.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCCCNC(=S)CCCC(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(CCNC(=S)CCCC(=O)O)CC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CCCCNC(=S)CCCC(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C(CCNC(=S)CCCC(=O)O)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C11H20N2O4S/c12-8(11(16)17)4-1-2-7-13-9(18)5-3-6-10(14)15/h8H,1-7,12H2,(H,13,18)(H,14,15)(H,16,17)/t8-/m0/s1

IUPAC InChI key

MFVOLMDATMMURW-QMMMGPOBSA-N

Is part of

8VG
8QA

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-09

Last modified at

2023-09-01

Status

Released

Obsoleted

Not Assigned