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JA9 : Summary
Code
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JA9
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One-letter code
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X
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Molecule name
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6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole
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Systematic names
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Formula
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C14 H9 Cl3 N2 O S
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Formal charge
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0
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Molecular weight
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359.658 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl |
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IUPAC InChI | InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19) |
IUPAC InChI key | NQPDXQQQCQDHHW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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30 (21 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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2021-05-07
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Last modified at
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2021-11-19
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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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