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9KD : Summary
Code
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9KD
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One-letter code
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X
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Molecule name
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N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)prop-2-enamide
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Systematic names
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Formula
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C27 H22 N4 O5
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Formal charge
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0
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Molecular weight
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482.487 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1c(c(ccc1)Oc2cc(c3c(c2C)cc(cc3)C#N)NC(=O)\C=C)OCCN4C(NC(C=C4)=O)=O |
SMILES
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CACTVS |
3.385 |
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N |
Canonical SMILES
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CACTVS |
3.385 |
Cc1c(Oc2ccccc2OCCN3C=CC(=O)NC3=O)cc(NC(=O)C=C)c4ccc(cc14)C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c2cc(ccc2c(cc1Oc3ccccc3OCCN4C=CC(=O)NC4=O)NC(=O)C=C)C#N |
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IUPAC InChI | InChI=1S/C27H22N4O5/c1-3-25(32)29-21-15-24(17(2)20-14-18(16-28)8-9-19(20)21)36-23-7-5-4-6-22(23)35-13-12-31-11-10-26(33)30-27(31)34/h3-11,14-15H,1,12-13H2,2H3,(H,29,32)(H,30,33,34) |
IUPAC InChI key | FFULUQDOKSUESE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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58 (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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2017-05-17
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Last modified at
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2017-08-18
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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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