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- ChemComp-V35: D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: V35
NameName: D-1-(4-chlorophenyl)-2-(acetamido)ethane boronic acid / Synonyms: D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID

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Chemical information

Composition
Formula: C10H14BClNO4 / Number of atoms: 31 / Formula weight: 258.486 / Formal charge: -1
Others

2vgc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: V35 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2VGC
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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 10.04Clc1ccc(cc1)CC(NC(=O)C)[B-](O)(O)O
CACTVS 3.341CC(=O)N[CH](Cc1ccc(Cl)cc1)[B-](O)(O)O
OpenEye OEToolkits 1.5.0[B-](C(Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O

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SMILES CANONICAL

CACTVS 3.341CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O
OpenEye OEToolkits 1.5.0[B-]([C@@H](Cc1ccc(cc1)Cl)NC(=O)C)(O)(O)O

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InChI

InChI 1.03InChI=1S/C10H14BClNO4/c1-7(14)13-10(11(15,16)17)6-8-2-4-9(12)5-3-8/h2-5,10,15-17H,6H2,1H3,(H,13,14)/q-1/t10-/m1/s1

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InChIKey

InChI 1.03FPCXTDQHLFRWCJ-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04[(1S)-1-(acetylamino)-2-(4-chlorophenyl)ethyl](trihydroxy)borate(1-)
OpenEye OEToolkits 1.5.0[(1S)-1-acetamido-2-(4-chlorophenyl)ethyl]-trihydroxy-boron

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PDB entries

Showing all 1 items

PDB-2vgc:
GAMMA-CHYMOTRYPSIN D-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX

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