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- ChemComp-FDT: (7R)-6-FORMYL-7-(1-METHYL-1H-1,2,3-TRIAZOL-4-YL)-4,7-DIHYDRO-1,4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: FDT
NameName: (7R)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
Synonyms: 7-(1-METHYL-1,2,3-TRIAZOL-4-YL)-6-FORMYL-2,7-DIHYDRO-[1,4]THIAZEPINE-3-CARBOXYLIC ACID; BRL42715; C6-(N1-METHYL-1,2,3-TRIAZOLYLMETHYLENE)PENEM

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Chemical information

Composition
Formula: C10H10N4O3S / Number of atoms: 28 / Formula weight: 266.276 / Formal charge: 0
Others

1y54

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: FDT / Model coordinates PDB-ID: 1Y54
History
Create componentDec 9, 2004
Modify descriptorJun 4, 2011
Modify synonymsMay 27, 2020
External linksUniChem / ChemSpider / 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)C=1NC=C(C=O)C(SC=1)c2nnn(c2)C
CACTVS 3.341Cn1cc(nn1)[CH]2SC=C(NC=C2C=O)C(O)=O
OpenEye OEToolkits 1.5.0Cn1cc(nn1)C2C(=CNC(=CS2)C(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.341Cn1cc(nn1)[C@H]2SC=C(NC=C2C=O)C(O)=O
OpenEye OEToolkits 1.5.0Cn1cc(nn1)[C@@H]2C(=CNC(=CS2)C(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C10H10N4O3S/c1-14-3-7(12-13-14)9-6(4-15)2-11-8(5-18-9)10(16)17/h2-5,9,11H,1H3,(H,16,17)/t9-/m0/s1

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InChIKey

InChI 1.03BCPHJDLBOJMWOD-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 10.04(7S)-6-formyl-7-(1-methyl-1H-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid
OpenEye OEToolkits 1.5.0(7S)-6-methanoyl-7-(1-methyl-1,2,3-triazol-4-yl)-4,7-dihydro-1,4-thiazepine-3-carboxylic acid

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PDB entries

Showing all 1 items

PDB-1y54:
Crystal structure of the native class C beta-lactamase from Enterobacter cloacae 908R complexed with BRL42715

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