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Summary Geometry Related PDB entries

7BY

Summary

Name:	N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
Formula:	C20 H29 N5 O3
Formal charge:	0
Formula weight:	387.476 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[6,7-dimethoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)propanamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[(6,7-dimethoxy-2-pyrrolidin-1-yl-quinazolin-4-yl)amino]propyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21nc(nc(c1cc(c(c2)OC)OC)NCCCNC(=O)CC)N3CCCC3
InChI	InChI	1.03	InChI=1S/C20H29N5O3/c1-4-18(26)21-8-7-9-22-19-14-12-16(27-2)17(28-3)13-15(14)23-20(24-19)25-10-5-6-11-25/h12-13H,4-11H2,1-3H3,(H,21,26)(H,22,23,24)
InChIKey	InChI	1.03	GDDIMJLTIBWEHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3
SMILES	CACTVS	3.385	CCC(=O)NCCCNc1nc(nc2cc(OC)c(OC)cc12)N3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3CCCC3)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)NCCCNc1c2cc(c(cc2nc(n1)N3CCCC3)OC)OC

222415

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