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59T : Summary
Code ![](/pdbe/static/images/help.png)
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59T
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C25 H25 Cl N6 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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492.957 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(cccc1C)c2ccc(c(c2)Cl)C=3C(=O)N(c4nc(ncc4C=3)NC)CC5OCC(CO5)N |
SMILES
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CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |
Canonical SMILES
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CACTVS |
3.385 |
CNc1ncc2C=C(C(=O)N(C[C@H]3OC[C@H](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(C)n5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1cccc(n1)c2ccc(c(c2)Cl)C3=Cc4cnc(nc4N(C3=O)CC5OCC(CO5)N)NC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C25H25ClN6O3/c1-14-4-3-5-21(30-14)15-6-7-18(20(26)9-15)19-8-16-10-29-25(28-2)31-23(16)32(24(19)33)11-22-34-12-17(27)13-35-22/h3-10,17,22H,11-13,27H2,1-2H3,(H,28,29,31)/t17-,22- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ZBCMHWUFWQFPLV-VVOJOOEHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (35 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-08-27
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Last modified at ![](/pdbe/static/images/help.png)
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2016-01-22
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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