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- ChemComp-BZS: L-BENZYLSUCCINIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: BZS
NameName: L-benzylsuccinic acid

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Chemical information

Composition
Formula: C11H12O4 / Number of atoms: 27 / Formula weight: 208.211 / Formal charge: 0
Others

1wht

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BZS / Model coordinates PDB-ID: 1WHT
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / DrugBank / KEGG_Ligand / Metabolights / Nikkaji / PubChem / PubChem_TPharma / 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)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341OC(=O)C[CH](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(=O)O)C(=O)O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@@H](Cc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(=O)O)C(=O)O

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InChI

InChI 1.03InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1

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InChIKey

InChI 1.03GTOFKXZQQDSVFH-SECBINFHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-2-benzylbutanedioic acid
OpenEye OEToolkits 1.5.0(2R)-2-(phenylmethyl)butanedioic acid

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PDB entries

Showing all 6 items

PDB-1cbx:
CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN CARBOXYPEPTIDASE A AND THE BIPRODUCT ANALOG INHIBITOR L-BENZYLSUCCINATE AT 2.0 ANGSTROMS RESOLUTION

PDB-1hyt:
RE-DETERMINATION AND REFINEMENT OF THE COMPLEX OF BENZYLSUCCINIC ACID WITH THERMOLYSIN AND ITS RELATION TO THE COMPLEX WITH CARBOXYPEPTIDASE A

PDB-1wht:
STRUCTURE OF THE COMPLEX OF L-BENZYLSUCCINATE WITH WHEAT SERINE CARBOXYPEPTIDASE II AT 2.0 ANGSTROMS RESOLUTION

PDB-4a38:
METALLO-CARBOXYPEPTIDASE FROM PSEUDOMONAS AUREGINOSA IN COMPLEX WITH L-BENZYLSUCCINIC ACID

PDB-4duk:
Carboxypeptidase T with L-BENZYLSUCCINIC ACID

PDB-9fun:
Succinyl-CoA:(R)-benzylsuccinate CoA-transferase (BbsEF) + CoA + benzylsuccinate (weakly occupied)

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