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- ChemComp-WY4: 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DI... -

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Basic information

EntryDatabase: PDB chemical components / ID: WY4
NameName: 7-(5,6-dihydro-8H-imidazo[2,1-C][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro- [1,4]thiazepine-3-carboxylic acid

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Chemical information

Composition
Formula: C13H13N3O4S / Number of atoms: 34 / Formula weight: 307.325 / Formal charge: 0
Others

1ong

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WY4 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1ONG
History
Create componentMar 5, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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=C(O)C1=NC=C(C=O)C(SC1)c2nc3n(c2)CCOC3
CACTVS 3.341OC(=O)C1=NC=C(C=O)[CH](SC1)c2cn3CCOCc3n2
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)C3C(=CN=C(CS3)C(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1=NC=C(C=O)[C@@H](SC1)c2cn3CCOCc3n2
OpenEye OEToolkits 1.5.0c1c(nc2n1CCOC2)[C@H]3C(=CN=C(CS3)C(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C13H13N3O4S/c17-5-8-3-14-10(13(18)19)7-21-12(8)9-4-16-1-2-20-6-11(16)15-9/h3-5,12H,1-2,6-7H2,(H,18,19)/t12-/m1/s1

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InChIKey

InChI 1.03CTKODGPKPNVQNS-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R)-7-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-formyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid
OpenEye OEToolkits 1.5.0(7R)-7-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-yl)-6-methanoyl-2,7-dihydro-1,4-thiazepine-3-carboxylic acid

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PDB entries

Showing all 2 items

PDB-1ong:
SHV-1 beta-lactamase with a penem inhibitor

PDB-1onh:
GC1 beta-lactamase with a penem inhibitor

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