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- ChemComp-SM4: (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL... -

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Basic information

EntryDatabase: PDB chemical components / ID: SM4
NameName: (1R)-1-(2-thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid
Synonyms: (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID

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Chemical information

Composition
Formula: C16H16BNO5S / Number of atoms: 40 / Formula weight: 345.178 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: SM4
History
Create componentSep 6, 2006
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChEMBL / 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(NC(B(O)O)c1cccc(\C=C\C(=O)O)c1)Cc2sccc2
CACTVS 3.341OB(O)[CH](NC(=O)Cc1sccc1)c2cccc(C=CC(O)=O)c2
OpenEye OEToolkits 1.5.0B(C(c1cccc(c1)C=CC(=O)O)NC(=O)Cc2cccs2)(O)O

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SMILES CANONICAL

CACTVS 3.341OB(O)[C@@H](NC(=O)Cc1sccc1)c2cccc(/C=C/C(O)=O)c2
OpenEye OEToolkits 1.5.0B([C@H](c1cccc(c1)\C=C\C(=O)O)NC(=O)Cc2cccs2)(O)O

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InChI

InChI 1.03InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1

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InChIKey

InChI 1.03ZDYRJUZJSKGVDJ-MOEXGYKKSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid
OpenEye OEToolkits 1.5.0(E)-3-[3-[(R)-dihydroxyboranyl-(2-thiophen-2-ylethanoylamino)methyl]phenyl]prop-2-enoic acid

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PDB entries

Showing all 1 items

PDB-2rcx:
AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid

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