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WJV : Summary
Code
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WJV
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One-letter code
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X
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Molecule name
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N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
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Systematic names
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Formula
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C20 H26 N4 O2 S
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Formal charge
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0
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Molecular weight
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386.511 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Cc1nc(NC(NCCOCCC(C)(C)C)=O)sc1C#Cc2ccncc2 |
SMILES
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CACTVS |
3.385 |
Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(sc(n1)NC(=O)NCCOCCC(C)(C)C)C#Cc2ccncc2 |
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IUPAC InChI | InChI=1S/C20H26N4O2S/c1-15-17(6-5-16-7-10-21-11-8-16)27-19(23-15)24-18(25)22-12-14-26-13-9-20(2,3)4/h7-8,10-11H,9,12-14H2,1-4H3,(H2,22,23,24,25) |
IUPAC InChI key | LLAXZOBGRHVCCF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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53 (27 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2020-10-30
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Last modified at
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2021-03-19
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Status
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Released
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Obsoleted
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Not Assigned
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