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3EW : Summary
Code
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3EW
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One-letter code
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X
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Molecule name
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5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
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Systematic names
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Formula
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C17 H15 Br Cl F N4 O3
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Formal charge
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0
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Molecular weight
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457.681 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Brc1ccc(c(Cl)c1)Nc2c(F)c3ncn(c3cc2C(=O)NOCCO)C |
SMILES
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CACTVS |
3.385 |
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO |
Canonical SMILES
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CACTVS |
3.385 |
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(cc12)C(=O)NOCCO |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO |
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IUPAC InChI | InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26) |
IUPAC InChI key | CYOHGALHFOKKQC-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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42 (27 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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2014-08-04
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Last modified at
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2021-03-12
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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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