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- ChemComp-4FI: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthal... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4FI
NameName: (2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid

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Chemical information

Composition
Formula: C24H21N3O3 / Number of atoms: 51 / Formula weight: 399.442 / Formal charge: 0
Others

3kai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4FI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KAI
History
Create componentOct 23, 2009
Modify aromatic flagJun 4, 2011
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 11.02O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3ccccc3cc4
CACTVS 3.352Cn1nc(cc1C(=O)N[CH](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)NC(Cc3ccc4ccccc4c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352Cn1nc(cc1C(=O)N[C@H](Cc2ccc3ccccc3c2)C(O)=O)c4ccccc4
OpenEye OEToolkits 1.7.0Cn1c(cc(n1)c2ccccc2)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1

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InChIKey

InChI 1.03VKQVQSJCBBIJFN-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R)-2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid (non-preferred name)
OpenEye OEToolkits 1.6.1(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid

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PDB entries

Showing all 1 items

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

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