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Summary Geometry Related PDB entries

H81

Summary

Name:	N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide
Formula:	C21 H28 N6 O3
Formal charge:	0
Formula weight:	412.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-{[7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)quinazolin-4-yl]amino}propyl)prop-2-ynamide
OpenEye OEToolkits	2.0.6	~{N}-[3-[[7-(2-azanylethoxy)-6-methoxy-2-pyrrolidin-1-yl-quinazolin-4-yl]amino]propyl]prop-2-ynamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21cc(OCCN)c(cc1c(nc(n2)N3CCCC3)NCCCNC(C#C)=O)OC
InChI	InChI	1.03	InChI=1S/C21H28N6O3/c1-3-19(28)23-8-6-9-24-20-15-13-17(29-2)18(30-12-7-22)14-16(15)25-21(26-20)27-10-4-5-11-27/h1,13-14H,4-12,22H2,2H3,(H,23,28)(H,24,25,26)
InChIKey	InChI	1.03	OTBDPSSADBTPAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(NCCCNC(=O)C#C)nc(nc2cc1OCCN)N3CCCC3
SMILES	CACTVS	3.385	COc1cc2c(NCCCNC(=O)C#C)nc(nc2cc1OCCN)N3CCCC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C#C)N3CCCC3
SMILES	OpenEye OEToolkits	2.0.6	COc1cc2c(cc1OCCN)nc(nc2NCCCNC(=O)C#C)N3CCCC3

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