Chemical Components in the PDB

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PNN : Summary

Code

PNN

One-letter code

X

Molecule name

PENICILLIN G

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C16 H18 N2 O4 S

Formal charge

0

Molecular weight

334.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C2N3C(=O)C(NC(=O)Cc1ccccc1)C3SC2(C)C
SMILES CACTVS 3.341 CC1(C)S[CH]2[CH](NC(=O)Cc3ccccc3)C(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(N2C(S1)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C

IUPAC InChI

InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

IUPAC InChI key

JGSARLDLIJGVTE-MBNYWOFBSA-N
PNN

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2000-09-13

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned