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AZ5 : Summary
Code ![](/pdbe/static/images/help.png)
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AZ5
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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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5-CHLORO-N2-[(1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHYL]-N4-(5-METHYL-1H-PYRAZOL-3-YL)PYRIMIDINE-2,4-DIAMINE
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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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C14 H14 Cl F N8
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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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348.766 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 |
10.04 |
Fc1cnc(nc1)C(Nc3nc(Nc2cc(nn2)C)c(Cl)cn3)C |
SMILES
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CACTVS |
3.352 |
C[CH](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1cc([nH]n1)Nc2c(cnc(n2)NC(C)c3ncc(cn3)F)Cl |
Canonical SMILES
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CACTVS |
3.352 |
C[C@H](Nc1ncc(Cl)c(Nc2[nH]nc(C)c2)n1)c3ncc(F)cn3 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1cc([nH]n1)Nc2c(cnc(n2)N[C@@H](C)c3ncc(cn3)F)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PDOQBOJDRPLBQU-QMMMGPOBSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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38 (24 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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2010-03-26
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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