Chemical Components in the PDB

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SOX : Summary

Code

SOX

One-letter code

X

Molecule name

N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE

Synonyms

OXIDISED PENICILLIN G

Systematic names

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

Formula

C16 H20 N2 O5 S

Formal charge

0

Molecular weight

352.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N1C(C(=O)O)C(C)(C)S(O)C1C2NC(=O)Cc3ccccc3
SMILES CACTVS 3.341 CC1(C)[CH](N2[CH]([CH](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(N2C(S1O)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H](N2[C@H]([S@H]1O)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C

IUPAC InChI

InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

IUPAC InChI key

WMPGEOZLAYOFHH-MBNYWOFBSA-N
SOX

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-09-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned