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JE8 : Summary
Code ![](/pdbe/static/images/help.png)
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JE8
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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-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
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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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C19 H22 N6
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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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334.418 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 |
CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCCC(C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCC[C@@H](C1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AJRDTQMINSKQOE-ZDUSSCGKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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47 (25 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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2019-02-19
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Last modified at ![](/pdbe/static/images/help.png)
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2019-09-13
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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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