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JRR : Summary
Code
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JRR
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One-letter code
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X
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Molecule name
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6-{[(3R,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
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Systematic names
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Formula
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C21 H29 F N4 O
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Formal charge
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0
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Molecular weight
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372.48 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1cccc(c1)CCNCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(C[CH]2CNC[CH]2OCCNCCc3cccc(F)c3)c1 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(nc(c1)N)CC2CNCC2OCCNCCc3cccc(c3)F |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(F)c3)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCNCCc3cccc(c3)F |
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IUPAC InChI | InChI=1S/C21H29FN4O/c1-15-9-19(26-21(23)10-15)12-17-13-25-14-20(17)27-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-25H,5-8,12-14H2,1H3,(H2,23,26)/t17-,20+/m1/s1 |
IUPAC InChI key | NESZTSPBRDBHCW-XLIONFOSSA-N |
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wwPDB Information |
Atom count
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56 (27 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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2010-06-24
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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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