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NQT : Summary
Code ![](/pdbe/static/images/help.png)
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NQT
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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-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one
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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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C22 H26 Cl N7 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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455.941 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 |
CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C |
Canonical SMILES
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CACTVS |
3.385 |
CN1C(=O)N(CCC(C)(C)O)c2cc(Nc3nc(ncc3Cl)n4nc(C)cc4C)ccc12 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)N(C(=O)N4C)CCC(C)(C)O)Cl)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H26ClN7O2/c1-13-10-14(2)30(27-13)20-24-12-16(23)19(26-20)25-15-6-7-17-18(11-15)29(21(31)28(17)5)9-8-22(3,4)32/h6-7,10-12,32H,8-9H2,1-5H3,(H,24,25,26) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | UQSUWLFWPLYJIQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (32 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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2019-12-11
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Last modified at ![](/pdbe/static/images/help.png)
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2020-04-17
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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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