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11V : Summary
Code
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11V
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One-letter code
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X
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Molecule name
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1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
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Systematic names
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Formula
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C25 H27 Cl N6 O S
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Formal charge
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0
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Molecular weight
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495.039 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5 |
SMILES
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CACTVS |
3.370 |
Cl[CH](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)C(Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl |
Canonical SMILES
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CACTVS |
3.370 |
Cl[C@@H](Cn1ncc2c(Nc3ccccc3)nc(SCCN4CCOCC4)nc12)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)[C@H](Cn2c3c(cn2)c(nc(n3)SCCN4CCOCC4)Nc5ccccc5)Cl |
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IUPAC InChI | InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1 |
IUPAC InChI key | VXPRLPJXOGZRAZ-QFIPXVFZSA-N |
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wwPDB Information |
Atom count
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61 (34 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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2012-10-01
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Last modified at
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2015-02-27
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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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