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- ChemComp-720: (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: 720
NameName: (2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid

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Chemical information

Composition
Formula: C12H21N3O2 / Number of atoms: 38 / Formula weight: 239.314 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 720 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentJan 24, 2007
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(O)C(Cc1ncn(c1)CCC)CCCN
CACTVS 3.341CCCn1cnc(C[CH](CCCN)C(O)=O)c1
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)CC(CCCN)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CCCn1cnc(C[C@H](CCCN)C(O)=O)c1
OpenEye OEToolkits 1.5.0CCCn1cc(nc1)C[C@H](CCCN)C(=O)O

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InChI

InChI 1.03InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1

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InChIKey

InChI 1.03OTDGPKRCQXSTPV-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-5-amino-2-[(1-propyl-1H-imidazol-4-yl)methyl]pentanoic acid
OpenEye OEToolkits 1.5.0(2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid

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PDB entries

Showing all 1 items

PDB-2jew:
Crystal structure of ((2S)-5-amino-2-((1-n-propyl-1H-imidazol-4-yl) methyl)pentanoic acid) UK396,082 a TAFIa inhibitor, Bound to Activated Porcine Pancreatic carboxypeptidaseB

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