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CXD : Summary
Code
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CXD
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One-letter code
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X
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Molecule name
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4-chloranyl-N-[[4-chloranyl-3-(3-chloranyl-5-cyano-phenoxy)-2-fluoranyl-phenyl]methyl]-1H-imidazole-5-carboxamide
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Systematic names
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Formula
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C18 H10 Cl3 F N4 O2
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Formal charge
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0
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Molecular weight
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439.655 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NCc2ccc(Cl)c(Oc1cc(C#N)cc(Cl)c1)c2F)c3c(Cl)ncn3 |
SMILES
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CACTVS |
3.385 |
Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Fc1c(CNC(=O)c2[nH]cnc2Cl)ccc(Cl)c1Oc3cc(Cl)cc(c3)C#N |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(c(c1CNC(=O)c2c(nc[nH]2)Cl)F)Oc3cc(cc(c3)Cl)C#N)Cl |
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IUPAC InChI | InChI=1S/C18H10Cl3FN4O2/c19-11-3-9(6-23)4-12(5-11)28-16-13(20)2-1-10(14(16)22)7-24-18(27)15-17(21)26-8-25-15/h1-5,8H,7H2,(H,24,27)(H,25,26) |
IUPAC InChI key | FCSGFPSBYUHMIF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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38 (28 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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2012-10-15
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Last modified at
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2014-09-05
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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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