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Summary Geometry Related PDB entries

IR2

Summary

Name:	3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one
Formula:	C27 H22 N4 O2
Formal charge:	0
Formula weight:	434.489 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	3-(4-morpholin-4-ylphenyl)-6-quinolin-4-yl-quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H22N4O2/c32-27-24-17-19(22-11-12-28-25-4-2-1-3-23(22)25)5-10-26(24)29-18-31(27)21-8-6-20(7-9-21)30-13-15-33-16-14-30/h1-12,17-18H,13-16H2
InChIKey	InChI	1.03	MTDJGYWCNQTZLJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
SMILES	CACTVS	3.385	O=C1N(C=Nc2ccc(cc12)c3ccnc4ccccc34)c5ccc(cc5)N6CCOCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)c(ccn2)c3ccc4c(c3)C(=O)N(C=N4)c5ccc(cc5)N6CCOCC6

222415

数据于2024-07-10公开中

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