9HS
7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
Created: | 2017-05-12 |
Last modified: | 2017-12-20 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 57 |
Chiral Atom Count | 1 |
Bond Count | 60 |
Aromatic Bond Count | 12 |
Chemical Component Summary | |
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Name | 7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one |
Systematic Name (OpenEye OEToolkits) | 7-chloranyl-3-[[4-oxidanyl-1-[(3~{S})-3-phenylbutanoyl]piperidin-4-yl]methyl]quinazolin-4-one |
Formula | C24 H26 Cl N3 O3 |
Molecular Weight | 439.935 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(ccc2C(=O)N(C=Nc12)CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl |
SMILES | CACTVS | 3.385 | C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4 |
Canonical SMILES | CACTVS | 3.385 | C[C@@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.6 | C[C@@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4 |
InChI | InChI | 1.03 | InChI=1S/C24H26ClN3O3/c1-17(18-5-3-2-4-6-18)13-22(29)27-11-9-24(31,10-12-27)15-28-16-26-21-14-19(25)7-8-20(21)23(28)30/h2-8,14,16-17,31H,9-13,15H2,1H3/t17-/m0/s1 |
InChIKey | InChI | 1.03 | YRRYGKYWFQIDQT-KRWDZBQOSA-N |
Related Resource References
Resource Name | Reference |
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PubChem | 131953452 |