5GD

2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one

Created:	2015-09-23
Last modified:	2016-06-22

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2 entries where 5GD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	0
Bond Count	63
Aromatic Bond Count	12

2D diagram of 5GD

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Chemical Component Summary
Name	2-{3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,7-dimethoxyquinazolin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2-[3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,7-dimethoxy-3H-quinazolin-4-one
Formula	C₂₄ H₂₉ N₃ O₄
Molecular Weight	423.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cc(OC)cc(c1C(NC(=N2)c4cc(C)c(OCCN3CCCC3)c(C)c4)=O)OC
SMILES	CACTVS	3.385	COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3
SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC
Canonical SMILES	CACTVS	3.385	COc1cc(OC)c2C(=O)NC(=Nc2c1)c3cc(C)c(OCCN4CCCC4)c(C)c3
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC
InChI	InChI	1.03	InChI=1S/C24H29N3O4/c1-15-11-17(12-16(2)22(15)31-10-9-27-7-5-6-8-27)23-25-19-13-18(29-3)14-20(30-4)21(19)24(28)26-23/h11-14H,5-10H2,1-4H3,(H,25,26,28)
InChIKey	InChI	1.03	PQZDYFRDRHRZGF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24960071, 135567084

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.