8G1
(3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile
| Created: | 2017-02-03 |
| Last modified: | 2017-03-29 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 54 |
| Chiral Atom Count | 1 |
| Bond Count | 59 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (3R)-8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxo-1,2',3',5,7,8,9,10-octahydro-2H-spiro[imidazo[5,1-a][2,6]naphthyridine-3,1'-indene]-7'-carbonitrile |
| Systematic Name (OpenEye OEToolkits) | (3~{R})-8'-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-6'-oxidanyl-1',5',7'-tris(oxidanylidene)spiro[1,2-dihydroindene-3,3'-9,10-dihydro-2~{H}-imidazo[5,1-a][2,6]naphthyridine]-4-carbonitrile |
| Formula | C26 H18 Cl F N4 O4 |
| Molecular Weight | 504.897 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C=51C(CCN(C1=O)Cc2ccc(c(c2)Cl)F)=C6C(=O)NC3(CCc4c3c(C#N)ccc4)N6C(C=5O)=O |
| SMILES | CACTVS | 3.385 | OC1=C2C(=O)N(CCC2=C3N(C1=O)[C]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(c(c1)C#N)C3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F |
| Canonical SMILES | CACTVS | 3.385 | OC1=C2C(=O)N(CCC2=C3N(C1=O)[C@@]4(CCc5cccc(C#N)c45)NC3=O)Cc6ccc(F)c(Cl)c6 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1cc2c(c(c1)C#N)[C@]3(CC2)NC(=O)C4=C5CCN(C(=O)C5=C(C(=O)N34)O)Cc6ccc(c(c6)Cl)F |
| InChI | InChI | 1.03 | InChI=1S/C26H18ClFN4O4/c27-17-10-13(4-5-18(17)28)12-31-9-7-16-19(24(31)35)22(33)25(36)32-21(16)23(34)30-26(32)8-6-14-2-1-3-15(11-29)20(14)26/h1-5,10,33H,6-9,12H2,(H,30,34)/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | SQZXRPGADVRSDB-AREMUKBSSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 124222745 |
| ChEMBL | CHEMBL4087770 |
