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QTT : Summary
Code ![](/pdbe/static/images/help.png)
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QTT
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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~{S},2~{S})-2-[methyl-[(6-methylpyridin-2-yl)methyl]amino]cyclohexyl]-[(6-methylpyridin-2-yl)methyl]amino]ethanoic acid
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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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C23 H32 N4 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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396.526 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(Cc1cccc(C)n1)[CH]2CCCC[CH]2N(CC(O)=O)Cc3cccc(C)n3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cccc(n1)CN(C)C2CCCCC2N(Cc3cccc(n3)C)CC(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
CN(Cc1cccc(C)n1)[C@H]2CCCC[C@@H]2N(CC(O)=O)Cc3cccc(C)n3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cccc(n1)CN(C)[C@H]2CCCC[C@@H]2N(Cc3cccc(n3)C)CC(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C23H32N4O2/c1-17-8-6-10-19(24-17)14-26(3)21-12-4-5-13-22(21)27(16-23(28)29)15-20-11-7-9-18(2)25-20/h6-11,21-22H,4-5,12-16H2,1-3H3,(H,28,29)/t21-,22-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | SKWHQCFCFFYXHR-VXKWHMMOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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61 (29 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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2020-08-07
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-30
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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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