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BX7 : Summary
Code
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BX7
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One-letter code
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X
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Molecule name
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N-(3-{[5-iodo-4-({3-[(thiophen-2-ylcarbonyl)amino]propyl}amino)pyrimidin-2-yl]amino}phenyl)pyrrolidine-1-carboxamide
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Systematic names
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Formula
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C23 H26 I N7 O2 S
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Formal charge
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0
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Molecular weight
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591.468 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCCCNc1nc(ncc1I)Nc3cccc(NC(=O)N2CCCC2)c3)c4sccc4 |
SMILES
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CACTVS |
3.370 |
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I |
Canonical SMILES
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CACTVS |
3.370 |
Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c4sccc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc(cc(c1)NC(=O)N2CCCC2)Nc3ncc(c(n3)NCCCNC(=O)c4cccs4)I |
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IUPAC InChI | InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30) |
IUPAC InChI key | VAVXGGRQQJZYBL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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60 (34 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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2012-05-14
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Last modified at
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2012-05-18
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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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