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CQY : Summary
Code
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CQY
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One-letter code
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X
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Molecule name
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(3-ethoxythiophen-2-yl){4-[4-nitro-3-(pyrrolidin-1-yl)phenyl]piperazin-1-yl}methanone
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Systematic names
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Formula
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C21 H26 N4 O4 S
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Formal charge
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0
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Molecular weight
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430.521 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CCOc1c(scc1)C(N2CCN(CC2)c3cc(c(cc3)[N+]([O-])=O)N4CCCC4)=O |
SMILES
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CACTVS |
3.385 |
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-] |
Canonical SMILES
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CACTVS |
3.385 |
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+]([O-])=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+](=O)[O-] |
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IUPAC InChI | InChI=1S/C21H26N4O4S/c1-2-29-19-7-14-30-20(19)21(26)24-12-10-22(11-13-24)16-5-6-17(25(27)28)18(15-16)23-8-3-4-9-23/h5-7,14-15H,2-4,8-13H2,1H3 |
IUPAC InChI key | LAYJOGOQGVGOCO-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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56 (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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2017-10-02
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Last modified at
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2018-01-05
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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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