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0SC : Summary
Code ![](/pdbe/static/images/help.png)
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0SC
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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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2-(1-{[2-(5-fluoro-1H-indol-4-yl)-4-(morpholin-4-yl)pyrido[3,2-d]pyrimidin-6-yl]methyl}piperidin-4-yl)propan-2-ol
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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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C28 H33 F N6 O2
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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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504.599 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 |
Fc6ccc1c(ccn1)c6c3nc(N2CCOCC2)c4nc(ccc4n3)CN5CCC(C(O)(C)C)CC5 |
SMILES
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CACTVS |
3.370 |
CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)(O)C1CCN(CC1)Cc2ccc3nc(nc(N4CCOCC4)c3n2)c5c(F)ccc6[nH]ccc56 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C1CCN(CC1)Cc2ccc3c(n2)c(nc(n3)c4c5cc[nH]c5ccc4F)N6CCOCC6)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H33FN6O2/c1-28(2,36)18-8-11-34(12-9-18)17-19-3-5-23-25(31-19)27(35-13-15-37-16-14-35)33-26(32-23)24-20-7-10-30-22(20)6-4-21(24)29/h3-7,10,18,30,36H,8-9,11-17H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ONEJEIKQLAZPNN-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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70 (37 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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2012-05-21
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Last modified at ![](/pdbe/static/images/help.png)
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2013-04-12
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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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