Chemical Components in the PDB

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X1E : Summary

Code

X1E

One-letter code

X

Molecule name

(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID

Synonyms

6-AMINOPENICILLANIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.6.1 (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C8 H12 N2 O3 S

Formal charge

0

Molecular weight

216.257 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N2C(=O)C(N)C2SC1(C)C
SMILES CACTVS 3.352 CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.6.1 CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
Canonical SMILES CACTVS 3.352 CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.6.1 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C

IUPAC InChI

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

IUPAC InChI key

NGHVIOIJCVXTGV-ALEPSDHESA-N
X1E

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned