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- ChemComp-4C0: 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4C0
NameName: 3-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
Synonyms: (R)-3-(1H-Benzoimidazol-2-yl)-2-(3-phenyl-propionylamino)-propionic acid

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Chemical information

Composition
Formula: C19H19N3O3 / Number of atoms: 44 / Formula weight: 337.372 / Formal charge: 0
Others

3kad

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4C0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KAD
History
Create componentOct 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 11.02O=C(O)C(NC(=O)CCc1ccccc1)Cc3nc2ccccc2n3
CACTVS 3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)CCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)CCC(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H19N3O3/c23-18(11-10-13-6-2-1-3-7-13)22-16(19(24)25)12-17-20-14-8-4-5-9-15(14)21-17/h1-9,16H,10-12H2,(H,20,21)(H,22,23)(H,24,25)/t16-/m1/s1

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InChIKey

InChI 1.03AZXJPZVGZBWZMA-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-(1H-benzimidazol-2-yl)-N-(3-phenylpropanoyl)-D-alanine
OpenEye OEToolkits 1.6.1(2R)-3-(1H-benzimidazol-2-yl)-2-(3-phenylpropanoylamino)propanoic acid

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PDB entries

Showing all 1 items

PDB-3kad:
Structure-guided design of alpha-amino acid-derived Pin1 inhibitors

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