Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

6B8 : Summary

Code

6B8

One-letter code

X

Molecule name

(2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R,4R)-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-4-(methylsulfanyl)-3,4-dihydro-2H-pyrrole-5-carboxylic acid
OpenEye OEToolkits 2.0.4 (2~{S},3~{R},4~{R})-3-methyl-4-methylsulfanyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

Formula

C11 H17 N O4 S

Formal charge

0

Molecular weight

259.322 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(C=1C(C(C(C(C(O)C)C=O)N=1)C)SC)=O
SMILES CACTVS 3.385 CS[CH]1[CH](C)[CH](N=C1C(O)=O)[CH](C=O)[CH](C)O
SMILES OpenEye OEToolkits 2.0.4 CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC
Canonical SMILES CACTVS 3.385 CS[C@@H]1[C@H](C)[C@@H](N=C1C(O)=O)[C@H](C=O)[C@@H](C)O
Canonical SMILES OpenEye OEToolkits 2.0.4 C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)SC

IUPAC InChI

InChI=1S/C11H17NO4S/c1-5-8(7(4-13)6(2)14)12-9(11(15)16)10(5)17-3/h4-8,10,14H,1-3H3,(H,15,16)/t5-,6-,7-,8-,10-/m1/s1

IUPAC InChI key

ASUOZXIKIDLJND-VRRGKTLJSA-N
6B8

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-01

Last modified at

2016-10-07

Status

Released

Obsoleted

Not Assigned