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- ChemComp-NA3: (3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: NA3
NameName: (3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid

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Chemical information

Composition
Formula: C10H9BrN2O4 / Number of atoms: 26 / Formula weight: 301.093 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: NA3
History
Create componentNov 7, 2003
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / 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(c1cncc(Br)c1)NC(C=O)CC(=O)O
CACTVS 3.341OC(=O)C[CH](NC(=O)c1cncc(Br)c1)C=O
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O

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SMILES CANONICAL

CACTVS 3.341OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)N[C@@H](CC(=O)O)C=O

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InChI

InChI 1.03InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1

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InChIKey

InChI 1.03FBMPVEGAIMRCBG-QMMMGPOBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3S)-3-{[(5-bromopyridin-3-yl)carbonyl]amino}-4-oxobutanoic acid
OpenEye OEToolkits 1.5.0(3S)-3-[(5-bromopyridin-3-yl)carbonylamino]-4-oxo-butanoic acid

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PDB entries

Showing all 1 items

PDB-1re1:
CRYSTAL STRUCTURE OF CASPASE-3 WITH A NICOTINIC ACID ALDEHYDE INHIBITOR

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