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- ChemComp-4D9: 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine -

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Basic information

EntryDatabase: PDB chemical components / ID: 4D9
NameName: 3-(1H-benzimidazol-2-yl)-N-(1-benzothiophen-2-ylcarbonyl)-D-alanine
Synonyms: (R)-2-[(Benzo[b]thiophene-2-carbonyl)-amino]-3-(1H-benzoimidazol-2-yl)-propionic acid

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Chemical information

Composition
Formula: C19H15N3O3S / Number of atoms: 41 / Formula weight: 365.406 / Formal charge: 0
Others

3kaf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4D9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KAF
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(O)C(NC(=O)c2sc1ccccc1c2)Cc4nc3ccccc3n4
CACTVS 3.352OC(=O)[CH](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)C(=O)NC(Cc3[nH]c4ccccc4n3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352OC(=O)[C@@H](Cc1[nH]c2ccccc2n1)NC(=O)c3sc4ccccc4c3
OpenEye OEToolkits 1.7.0c1ccc2c(c1)cc(s2)C(=O)N[C@H](Cc3[nH]c4ccccc4n3)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H15N3O3S/c23-18(16-9-11-5-1-4-8-15(11)26-16)22-14(19(24)25)10-17-20-12-6-2-3-7-13(12)21-17/h1-9,14H,10H2,(H,20,21)(H,22,23)(H,24,25)/t14-/m1/s1

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InChIKey

InChI 1.03OEMQUBXYMQNIGH-CQSZACIVSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

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

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