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Summary Geometry Related PDB entries

UES

Summary

Name:	~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
Formula:	C24 H26 N6
Formal charge:	0
Formula weight:	398.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28)
InChIKey	InChI	1.06	VCCYOHCOICDUFL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
SMILES	CACTVS	3.385	CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3cnc(nc3c2)Nc4ccc(cc4)C5CCN(CC5)C

222415

数据于2024-07-10公开中

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