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- ChemComp-SOX: N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4L... -

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Basic information

EntryDatabase: PDB chemical components / ID: SOX
NameName: 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
Synonyms: OXIDISED PENICILLIN G

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Chemical information

Composition
Formula: C16H20N2O5S / Number of atoms: 44 / Formula weight: 352.405 / Formal charge: 0
Others

1gm8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SOX / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1GM8
History
Create componentSep 11, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H]([S@H]1O)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03WMPGEOZLAYOFHH-MBNYWOFBSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-1gm8:
Crystal structures of penicillin acylase enzyme-substrate complexes: Structural insights into the catalytic mechanism

PDB-1gm9:
Crystal structures of penicillin acylase enzyme-substrate complexes: Structural insights into the catalytic mechanism

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