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63K : Summary
Code
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63K
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One-letter code
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X
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Molecule name
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1-(6-{[6-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}-1,3-benzothiazol-2-yl)-3-[2-(morpholin-4-yl)ethyl]urea
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Systematic names
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Formula
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C25 H23 F N8 O2 S2
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Formal charge
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0
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Molecular weight
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550.631 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1cc(ccc1c3ccc2nnc(n2n3)Sc5ccc6nc(NC(NCCN4CCOCC4)=O)sc6c5)F |
SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)c2ccc3nnc(Sc4ccc5nc(NC(=O)NCCN6CCOCC6)sc5c4)n3n2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
c1cc(ccc1c2ccc3nnc(n3n2)Sc4ccc5c(c4)sc(n5)NC(=O)NCCN6CCOCC6)F |
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IUPAC InChI | InChI=1S/C25H23FN8O2S2/c26-17-3-1-16(2-4-17)19-7-8-22-30-31-25(34(22)32-19)37-18-5-6-20-21(15-18)38-24(28-20)29-23(35)27-9-10-33-11-13-36-14-12-33/h1-8,15H,9-14H2,(H2,27,28,29,35) |
IUPAC InChI key | ODIUNTQOXRXOIV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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61 (38 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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2016-01-20
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Last modified at
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2016-11-18
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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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