CIJ

2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione

Created:	2012-10-08
Last modified:	2014-09-05

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1 entries where CIJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of CIJ

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Chemical Component Summary
Name	2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
Systematic Name (OpenEye OEToolkits)	2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-4,5-bis(oxidanyl)isoindole-1,3-dione
Formula	C₁₅ H₉ Cl F N O₄
Molecular Weight	321.688
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(cc1Cl)CN3C(=O)c2ccc(O)c(O)c2C3=O
SMILES	CACTVS	3.385	Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F
Canonical SMILES	CACTVS	3.385	Oc1ccc2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)c2c1O
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1CN2C(=O)c3ccc(c(c3C2=O)O)O)Cl)F
InChI	InChI	1.03	InChI=1S/C15H9ClFNO4/c16-9-5-7(1-3-10(9)17)6-18-14(21)8-2-4-11(19)13(20)12(8)15(18)22/h1-5,19-20H,6H2
InChIKey	InChI	1.03	RZMMKEUISXPWCN-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	25196811
ChEMBL	CHEMBL559284

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.