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34Q : Summary
Code
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34Q
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One-letter code
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X
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Molecule name
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(3R,4R)-4-(pyrrolidin-1-ylcarbonyl)-1-(quinoxalin-2-ylcarbonyl)pyrrolidin-3-amine
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Systematic names
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Formula
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C18 H21 N5 O2
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Formal charge
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0
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Molecular weight
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339.392 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N1CCCC1)C4C(N)CN(C(=O)c2nc3c(nc2)cccc3)C4 |
SMILES
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CACTVS |
3.341 |
N[CH]1CN(C[CH]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)ncc(n2)C(=O)N3CC(C(C3)N)C(=O)N4CCCC4 |
Canonical SMILES
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CACTVS |
3.341 |
N[C@H]1CN(C[C@H]1C(=O)N2CCCC2)C(=O)c3cnc4ccccc4n3 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)ncc(n2)C(=O)N3C[C@H]([C@H](C3)N)C(=O)N4CCCC4 |
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IUPAC InChI | InChI=1S/C18H21N5O2/c19-13-11-23(10-12(13)17(24)22-7-3-4-8-22)18(25)16-9-20-14-5-1-2-6-15(14)21-16/h1-2,5-6,9,12-13H,3-4,7-8,10-11,19H2/t12-,13+/m1/s1 |
IUPAC InChI key | XDSKICAQKGYYJF-OLZOCXBDSA-N |
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wwPDB Information |
Atom count
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46 (25 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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2008-02-06
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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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