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Summary Geometry Related PDB entries

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Summary

Name:	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C26 H28 F N5 O3
Formal charge:	0
Formula weight:	477.531 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({4-[2-(diethylamino)ethoxy]phenyl}amino)-6-(4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	1.7.0	2-[[4-(2-diethylaminoethyloxy)phenyl]amino]-6-(4-fluorophenoxy)-8-methyl-pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(OC3=Cc1c(nc(nc1)Nc2ccc(OCCN(CC)CC)cc2)N(C3=O)C)cc4
SMILES_CANONICAL	CACTVS	3.370	CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
SMILES	CACTVS	3.370	CCN(CC)CCOc1ccc(Nc2ncc3C=C(Oc4ccc(F)cc4)C(=O)N(C)c3n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
SMILES	OpenEye OEToolkits	1.7.0	CCN(CC)CCOc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=C3)Oc4ccc(cc4)F)C
InChI	InChI	1.03	InChI=1S/C26H28FN5O3/c1-4-32(5-2)14-15-34-21-12-8-20(9-13-21)29-26-28-17-18-16-23(25(33)31(3)24(18)30-26)35-22-10-6-19(27)7-11-22/h6-13,16-17H,4-5,14-15H2,1-3H3,(H,28,29,30)
InChIKey	InChI	1.03	PAJOHXKWGHBVDS-UHFFFAOYSA-N

227344

数据于2024-11-13公开中

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