1UZ
4-(4-oxo-4H-chromen-2-yl)benzonitrile
Created: | 2013-06-13 |
Last modified: | 2013-10-30 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 28 |
Chiral Atom Count | 0 |
Bond Count | 30 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 4-(4-oxo-4H-chromen-2-yl)benzonitrile |
Systematic Name (OpenEye OEToolkits) | 4-(4-oxidanylidenechromen-2-yl)benzenecarbonitrile |
Formula | C16 H9 N O2 |
Molecular Weight | 247.248 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 |
SMILES | CACTVS | 3.370 | O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N |
Canonical SMILES | CACTVS | 3.370 | O=C1C=C(Oc2ccccc12)c3ccc(cc3)C#N |
Canonical SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)C(=O)C=C(O2)c3ccc(cc3)C#N |
InChI | InChI | 1.03 | InChI=1S/C16H9NO2/c17-10-11-5-7-12(8-6-11)16-9-14(18)13-3-1-2-4-15(13)19-16/h1-9H |
InChIKey | InChI | 1.03 | VDQXIGZGRYCKAE-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL2431802 |
PubChem | 45116983 |
ChEMBL | CHEMBL2431802 |