RCSB PDB - 9FN Ligand Summary Page

9FN

2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid

Created: 2017-05-17
Last modified:  2017-06-28

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count30
Aromatic Bond Count12
2D diagram of 9FN

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Chemical Component Summary

Name2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
Systematic Name (OpenEye OEToolkits)2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
FormulaC14 H8 Cl N O5
Molecular Weight305.67
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O
SMILESOpenEye OEToolkits2.0.6c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C(=O)O
Canonical SMILESCACTVS3.385 OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(c(c1)C(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)C(=O)O
InChIInChI1.03 InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
InChIKeyInChI1.03 RITAQDHCJBLSSL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 66562
ChEMBL CHEMBL2059070