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- ChemComp-0MT: 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0MT
NameName: 4-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

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Chemical information

Composition
Formula: C24H16N4O5 / Number of atoms: 49 / Formula weight: 440.408 / Formal charge: 0
Others

4dx0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0MT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4DX0
History
Create componentMar 5, 2012
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.370OC(=O)c1ccc(cc1)N2[CH](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C(=O)O

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(cc1)N2[C@H](c3ccc(cc3)[N+]([O-])=O)c4c([nH]nc4c5ccccc5)C2=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]n2)C(=O)N([C@@H]3c4ccc(cc4)[N+](=O)[O-])c5ccc(cc5)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H16N4O5/c29-23-21-19(20(25-26-21)14-4-2-1-3-5-14)22(15-6-12-18(13-7-15)28(32)33)27(23)17-10-8-16(9-11-17)24(30)31/h1-13,22H,(H,25,26)(H,30,31)/t22-/m1/s1

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InChIKey

InChI 1.03FAPWESYGTXHTQV-JOCHJYFZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.64-[(4R)-4-(4-nitrophenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-4dx0:
Structure of the 14-3-3/PMA2 complex stabilized by a pyrazole derivative

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