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- ChemComp-G30: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: G30
NameName: (1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

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Chemical information

Composition
Formula: C11H9F2NO3 / Number of atoms: 26 / Formula weight: 241.191 / Formal charge: 0
Others

3g30

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G30 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G30
History
Create componentFeb 3, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(Nc1cc(F)ccc1F)C2C(C(=O)O)C2
CACTVS 3.341OC(=O)[CH]1C[CH]1C(=O)Nc2cc(F)ccc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)C2CC2C(=O)O)F

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SMILES CANONICAL

CACTVS 3.341OC(=O)[C@H]1C[C@H]1C(=O)Nc2cc(F)ccc2F
OpenEye OEToolkits 1.5.0c1cc(c(cc1F)NC(=O)[C@@H]2C[C@@H]2C(=O)O)F

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InChI

InChI 1.03InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

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InChIKey

InChI 1.03QTWGHTBKFVANGX-RQJHMYQMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid
OpenEye OEToolkits 1.5.0(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-3g30:
CTX-M-9 class A beta-lactamase complexed with compound 3 (G30)

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