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- ChemComp-WY2: (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHY... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: WY2
NameName: (6,7-dihydro-5H-cyclopenta[D]imidazo[2,1-B]thiazol-2-yl]-4,7-dihydro[1,4]thiazepine-3,6-dicarboxylic acid

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Chemical information

Composition
Formula: C15H13N3O4S2 / Number of atoms: 37 / Formula weight: 363.411 / Formal charge: 0
Others

1q2p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: WY2 / Model coordinates PDB-ID: 1Q2P
History
Create componentAug 21, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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)O)C(SC1)c2nc3sc4c(n3c2)CCC4
CACTVS 3.341OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O
OpenEye OEToolkits 1.5.0c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1

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InChIKey

InChI 1.03CHNMLWCTGYMVFH-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

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PDB entries

Showing all 2 items

PDB-1q2p:
SHV-1 class A beta-lactamase complexed with penem WAY185229

PDB-1q2q:
Enterobacter cloacae GC1 class C beta-lactamase complexed with penem WAY185229

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