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6NU : Summary
Code
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6NU
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One-letter code
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X
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Molecule name
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(3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
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Systematic names
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Formula
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C19 H19 F2 N5 O2
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Formal charge
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0
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Molecular weight
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387.383 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34 |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1(CCC1)C(CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC1(CCC1)[C@@H](CC(O)=O)Nc2nc(ncc2F)c3c[nH]c4ncc(F)cc34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1(CCC1)[C@@H](CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F |
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IUPAC InChI | InChI=1S/C19H19F2N5O2/c1-19(3-2-4-19)14(6-15(27)28)25-18-13(21)9-24-17(26-18)12-8-23-16-11(12)5-10(20)7-22-16/h5,7-9,14H,2-4,6H2,1H3,(H,22,23)(H,27,28)(H,24,25,26)/t14-/m1/s1 |
IUPAC InChI key | BEVIQKVDXVXDJA-CQSZACIVSA-N |
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wwPDB Information |
Atom count
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47 (28 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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2016-05-11
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Last modified at
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2017-05-12
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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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