Chemical Components in the PDB

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8QJ : Summary

Code

8QJ

One-letter code

X

Molecule name

(1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium
OpenEye OEToolkits 2.0.7 trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-oxidanylsulfanyl-1~{H}-imidazol-4-yl)propan-2-yl]azanium

Formula

C9 H16 N3 O3 S

Formal charge

1

Molecular weight

246.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1
SMILES CACTVS 3.385 C[N+](C)(C)[CH](Cc1c[nH]c(SO)n1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C[N+](C)(C)C(Cc1c[nH]c(n1)SO)C(=O)O
Canonical SMILES CACTVS 3.385 C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[N+](C)(C)[C@@H](Cc1c[nH]c(n1)SO)C(=O)O

IUPAC InChI

InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1

IUPAC InChI key

ZLPHHLCGSBYNCO-ZETCQYMHSA-O
8QJ

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-01

Last modified at

2024-04-25

Status

Released

Obsoleted

Not Assigned