ID6

2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one

Created:	2014-02-12
Last modified:	2014-04-30

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1 entries where ID6 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	11

2D diagram of ID6

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Chemical Component Summary
Name	2-(4-chlorobenzyl)-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
Systematic Name (OpenEye OEToolkits)	2-[(4-chlorophenyl)methyl]-4-ethoxy-1,3-dimethyl-cyclohepta[c]pyrrol-8-one
Formula	C₂₀ H₂₀ Cl N O₂
Molecular Weight	341.831
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)Cn3c(c2c(C(OCC)=CC=CC2=O)c3C)C
SMILES	CACTVS	3.385	CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
SMILES	OpenEye OEToolkits	1.7.6	CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
Canonical SMILES	CACTVS	3.385	CCOC1=CC=CC(=O)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCOC1=CC=CC(=O)c2c1c(n(c2C)Cc3ccc(cc3)Cl)C
InChI	InChI	1.03	InChI=1S/C20H20ClNO2/c1-4-24-18-7-5-6-17(23)19-13(2)22(14(3)20(18)19)12-15-8-10-16(21)11-9-15/h5-11H,4,12H2,1-3H3
InChIKey	InChI	1.03	PTQJXFLYSQXYEP-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	686807

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.