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B96 : Summary
Code
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B96
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One-letter code
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X
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Molecule name
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1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA
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Systematic names
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Formula
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C31 H37 N5 O3
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Formal charge
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0
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Molecular weight
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527.657 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(Nc2cc(nn2c1ccc(cc1)C)C(C)(C)C)Nc5c3c(cccc3)c(OCCN4CCOCC4)cc5 |
SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)OCCN5CCOCC5 |
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IUPAC InChI | InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37) |
IUPAC InChI key | MVCOAUNKQVWQHZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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76 (39 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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2002-02-01
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Last modified at
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2011-06-04
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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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