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VHS : Summary
Code
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VHS
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One-letter code
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X
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Molecule name
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3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-YLPYRAZOL-4-YL)PYRIDIN-2-AMINE
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Systematic names
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Formula
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C21 H22 Cl2 F N5 O
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Formal charge
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0
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Molecular weight
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450.337 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3CCNCC3)cnc4N)C |
SMILES
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CACTVS |
3.385 |
C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4 |
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IUPAC InChI | InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 |
IUPAC InChI key | KTEIFNKAUNYNJU-LBPRGKRZSA-N |
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wwPDB Information |
Atom count
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52 (30 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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2013-10-03
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Last modified at
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2020-06-17
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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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