Chemical Components in the PDB

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VHH : Summary

Code

VHH

One-letter code

X

Molecule name

5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.7.2 5-[(3aS,4S,6aR)-1,3-dimethyl-2-oxidanylidene-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

Formula

C12 H20 N2 O3 S

Formal charge

0

Molecular weight

272.364 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCCCC1SCC2N(C(=O)N(C12)C)C
SMILES CACTVS 3.370 CN1[CH]2CS[CH](CCCCC(O)=O)[CH]2N(C)C1=O
SMILES OpenEye OEToolkits 1.7.2 CN1C2CSC(C2N(C1=O)C)CCCCC(=O)O
Canonical SMILES CACTVS 3.370 CN1[C@H]2CS[C@@H](CCCCC(O)=O)[C@H]2N(C)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CN1[C@H]2CS[C@H]([C@H]2N(C1=O)C)CCCCC(=O)O

IUPAC InChI

InChI=1S/C12H20N2O3S/c1-13-8-7-18-9(5-3-4-6-10(15)16)11(8)14(2)12(13)17/h8-9,11H,3-7H2,1-2H3,(H,15,16)/t8-,9-,11-/m0/s1

IUPAC InChI key

PECDAVNFXWSGFV-QXEWZRGKSA-N
VHH

wwPDB Information

Atom count

38 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-09-09

Last modified at

2011-12-23

Status

Released

Obsoleted

Not Assigned