ChemComp-743: (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-...

Basic information

• Entry: Database: PDB chemical components / ID: 743
• Name: Name: (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile

Chemical information

Composition

Formula: C₂₆H₂₇FN₂O₃ / Number of atoms: 59 / Formula weight: 434.503 / Formal charge: 0

Others

3qsb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 743 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QSB

History

Create component	Aug 18, 2008
Modify aromatic flag	Jun 4, 2011
Modify descriptor	Jun 4, 2011

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Details

SMILES

• ACDLabs 12.01: Fc1ccc(cc1)c2ccc(cc2)CO\N=C(/C3C(=O)CC(C)(C)C(C#N)C3=O)CCC
• CACTVS 3.370: CCCC(=NOCc1ccc(cc1)c2ccc(F)cc2)[CH]3C(=O)CC(C)(C)[CH](C#N)C3=O
• OpenEye OEToolkits 1.7.0: CCCC(=NOCc1ccc(cc1)c2ccc(cc2)F)C3C(=O)CC(C(C3=O)C#N)(C)C

SMILES CANONICAL

• CACTVS 3.370: CCCC(=N/OCc1ccc(cc1)c2ccc(F)cc2)/[C@@H]3C(=O)CC(C)(C)[C@H](C#N)C3=O
• OpenEye OEToolkits 1.7.0: CCC/C(=N/OCc1ccc(cc1)c2ccc(cc2)F)/[C@@H]3C(=O)CC([C@@H](C3=O)C#N)(C)C

InChI

• InChI 1.03: InChI=1S/C26H27FN2O3/c1-4-5-22(24-23(30)14-26(2,3)21(15-28)25(24)31)29-32-16-17-6-8-18(9-7-17)19-10-12-20(27)13-11-19/h6-13,21,24H,4-5,14,16H2,1-3H3/b29-22-/t21-,24-/m1/s1

InChIKey

• InChI 1.03: QRVDHQOKZPXAJH-FQRCLESUSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (1R,5R)-5-{(1Z)-N-[(4'-fluorobiphenyl-4-yl)methoxy]butanimidoyl}-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile
• OpenEye OEToolkits 1.7.0: (1R,5R)-5-[(Z)-N-[[4-(4-fluorophenyl)phenyl]methoxy]-C-propyl-carbonimidoyl]-2,2-dimethyl-4,6-dioxo-cyclohexane-1-carbonitrile

PDB entries

Showing all 1 items

PDB-3qsb:
Structure of E. coli polIIIbeta with (Z)-5-(1-((4'-Fluorobiphenyl-4-yl)methoxyimino)butyl)-2,2-dimethyl-4,6-dioxocyclohexanecarbonitrile