9QA
7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one
Created: | 2017-05-24 |
Last modified: | 2017-12-20 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 54 |
Chiral Atom Count | 0 |
Bond Count | 57 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 7-chloro-3-{[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl}quinazolin-4(3H)-one |
Systematic Name (OpenEye OEToolkits) | 7-chloranyl-3-[[4-oxidanyl-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]quinazolin-4-one |
Formula | C23 H24 Cl N3 O3 |
Molecular Weight | 425.908 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1ccc(cc1)CCC(N2CCC(CC2)(CN4C=Nc3cc(Cl)ccc3C4=O)O)=O |
SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O |
Canonical SMILES | CACTVS | 3.385 | OC1(CCN(CC1)C(=O)CCc2ccccc2)CN3C=Nc4cc(Cl)ccc4C3=O |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)CCC(=O)N2CCC(CC2)(CN3C=Nc4cc(ccc4C3=O)Cl)O |
InChI | InChI | 1.03 | InChI=1S/C23H24ClN3O3/c24-18-7-8-19-20(14-18)25-16-27(22(19)29)15-23(30)10-12-26(13-11-23)21(28)9-6-17-4-2-1-3-5-17/h1-5,7-8,14,16,30H,6,9-13,15H2 |
InChIKey | InChI | 1.03 | CITWIBXKKHFDFM-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 71278663 |