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Summary Geometry Related PDB entries

G4R

Summary

Name:	N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide
Formula:	C27 H40 N6 O3
Formal charge:	0
Formula weight:	496.645 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide
OpenEye OEToolkits	2.0.7	~{N}-[6-methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)N1CCC(Nc2nc(NC(=O)C=C)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
InChI	InChI	1.03	InChI=1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)
InChIKey	InChI	1.03	JBMUWBUCVSKHLE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN4CCCC4
SMILES	CACTVS	3.385	COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NC(=O)C=C)OCCCN4CCCC4)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NC(=O)C=C)OCCCN4CCCC4)OC

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