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1EW : Summary
Code
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1EW
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One-letter code
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X
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Molecule name
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6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine)
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Systematic names
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Formula
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C25 H33 N5
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Formal charge
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0
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Molecular weight
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403.563 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
n1c(N)cc(cc1CCc2cc(c(cc2)CCCN)CCc3nc(N)cc(c3)C)C |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(CCc2ccc(CCCN)c(CCc3cc(C)cc(N)n3)c2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)CCc2ccc(c(c2)CCc3cc(cc(n3)N)C)CCCN |
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IUPAC InChI | InChI=1S/C25H33N5/c1-17-12-22(29-24(27)14-17)9-6-19-5-7-20(4-3-11-26)21(16-19)8-10-23-13-18(2)15-25(28)30-23/h5,7,12-16H,3-4,6,8-11,26H2,1-2H3,(H2,27,29)(H2,28,30) |
IUPAC InChI key | KSYDDSWEHNSQGZ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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63 (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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2013-01-08
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Last modified at
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2013-04-19
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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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