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- ChemComp-4D7: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4D7
NameName: 3-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
Synonyms: (R)-3-(1H-Benzoimidazol-2-yl)-2-[(2-methyl-furan-3-carbonyl)-amino]-propionic acid

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Chemical information

Composition
Formula: C16H15N3O4 / Number of atoms: 38 / Formula weight: 313.308 / Formal charge: 0
Others

3kag

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4D7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KAG
History
Create componentOct 22, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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(NC(C(=O)O)Cc2nc1ccccc1n2)c3c(occ3)C
CACTVS 3.352Cc1occc1C(=O)N[CH](Cc2[nH]c3ccccc3n2)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(cco1)C(=O)NC(Cc2[nH]c3ccccc3n2)C(=O)O

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SMILES CANONICAL

CACTVS 3.352Cc1occc1C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(O)=O
OpenEye OEToolkits 1.7.0Cc1c(cco1)C(=O)N[C@H](Cc2[nH]c3ccccc3n2)C(=O)O

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InChI

InChI 1.03InChI=1S/C16H15N3O4/c1-9-10(6-7-23-9)15(20)19-13(16(21)22)8-14-17-11-4-2-3-5-12(11)18-14/h2-7,13H,8H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t13-/m1/s1

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InChIKey

InChI 1.03IBXZTXVMQARJHH-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 11.023-(1H-benzimidazol-2-yl)-N-[(2-methylfuran-3-yl)carbonyl]-D-alanine
OpenEye OEToolkits 1.6.1(2R)-3-(1H-benzimidazol-2-yl)-2-[(2-methylfuran-3-yl)carbonylamino]propanoic acid

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PDB entries

Showing all 1 items

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

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