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Summary Geometry Related PDB entries

2I6

Summary

Name:	1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one
Formula:	C25 H25 N5 O4
Formal charge:	0
Formula weight:	459.497 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[3-[7-methoxy-4-[3-(3-methoxyphenyl)-1~{H}-pyrazol-4-yl]quinazolin-6-yl]oxyazetidin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H25N5O4/c1-4-23(31)30-12-17(13-30)34-22-9-18-20(10-21(22)33-3)26-14-27-25(18)19-11-28-29-24(19)15-6-5-7-16(8-15)32-2/h5-11,14,17H,4,12-13H2,1-3H3,(H,28,29)
InChIKey	InChI	1.06	MBAKADHZNBCSDD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5
SMILES	CACTVS	3.385	CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(OC)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(c5)OC
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CC(C1)Oc2cc3c(cc2OC)ncnc3c4c[nH]nc4c5cccc(c5)OC

223790

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