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KKK : Summary
Code
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KKK
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One-letter code
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X
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Molecule name
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1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
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Systematic names
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Formula
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C26 H28 Cl2 N4 O4
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Formal charge
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0
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Molecular weight
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531.431 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.352 |
CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl |
Canonical SMILES
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CACTVS |
3.352 |
CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl |
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IUPAC InChI | InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 |
IUPAC InChI key | XMAYWYJOQHXEEK-OZXSUGGESA-N |
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wwPDB Information |
Atom count
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64 (36 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-01-27
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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