6ZY

2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one

Created:	2016-08-03
Last modified:	2017-03-08

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1 entries where 6ZY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	10

2D diagram of 6ZY

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Chemical Component Summary
Name	2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one
Systematic Name (OpenEye OEToolkits)	2,3,5-trimethyl-6-(3-oxidanylidene-3-piperidin-1-yl-propyl)furo[3,2-g]chromen-7-one
Formula	C₂₂ H₂₅ N O₄
Molecular Weight	367.438
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2(=O)C(CCC(=O)N1CCCCC1)=C(c3c(O2)cc4c(c3)c(c(o4)C)C)C
SMILES	CACTVS	3.385	Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4
SMILES	OpenEye OEToolkits	2.0.5	Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C
Canonical SMILES	CACTVS	3.385	Cc1oc2cc3OC(=O)C(=C(C)c3cc2c1C)CCC(=O)N4CCCCC4
Canonical SMILES	OpenEye OEToolkits	2.0.5	Cc1c(oc2c1cc3c(c2)OC(=O)C(=C3C)CCC(=O)N4CCCCC4)C
InChI	InChI	1.03	InChI=1S/C22H25NO4/c1-13-15(3)26-19-12-20-18(11-17(13)19)14(2)16(22(25)27-20)7-8-21(24)23-9-5-4-6-10-23/h11-12H,4-10H2,1-3H3
InChIKey	InChI	1.03	SHGFQSFSJDFZLK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL1335126
PubChem	4914255
ChEMBL	CHEMBL1335126

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.