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9M2 : Summary
Code ![](/pdbe/static/images/help.png)
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9M2
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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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1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
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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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C24 H28 F N5 O
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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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421.51 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F |
Canonical SMILES
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CACTVS |
3.385 |
CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c([nH]n4)CN(C)C)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H28FN5O/c1-15-19(16(2)30(5)28-15)10-11-31-24-13-18(25)7-8-20(24)17-6-9-22-21(12-17)23(27-26-22)14-29(3)4/h6-9,12-13H,10-11,14H2,1-5H3,(H,26,27) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CGEINWMYWNHNPM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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59 (31 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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2017-06-06
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Last modified at ![](/pdbe/static/images/help.png)
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2018-05-11
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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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