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BQQ : Summary
Code
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BQQ
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One-letter code
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X
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Molecule name
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(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide
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Systematic names
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Formula
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C15 H18 N6 O2 S
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Formal charge
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0
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Molecular weight
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346.407 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(=O)c1nc(NC(=O)[CH]2CNCCN2)sc1c3cncc(N)c3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)c1c(sc(n1)NC(=O)C2CNCCN2)c3cc(cnc3)N |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)c1nc(NC(=O)[C@@H]2CNCCN2)sc1c3cncc(N)c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)c1c(sc(n1)NC(=O)[C@@H]2CNCCN2)c3cc(cnc3)N |
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IUPAC InChI | InChI=1S/C15H18N6O2S/c1-8(22)12-13(9-4-10(16)6-18-5-9)24-15(20-12)21-14(23)11-7-17-2-3-19-11/h4-6,11,17,19H,2-3,7,16H2,1H3,(H,20,21,23)/t11-/m0/s1 |
IUPAC InChI key | CTUFUQNJXFRTNL-NSHDSACASA-N |
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wwPDB Information |
Atom count
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42 (24 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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2017-10-12
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Last modified at
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2018-10-26
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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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