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Summary Geometry Related PDB entries

8QX

Summary

Name:	6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one
Formula:	C23 H26 Br F N4 O2
Formal charge:	0
Formula weight:	489.381 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	6-(4-bromanyl-2-fluoranyl-phenoxy)-2-methyl-3-[[(3~{S})-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H26BrFN4O2/c1-14(2)28-10-4-5-16(12-28)13-29-15(3)26-19-7-9-21(27-22(19)23(29)30)31-20-8-6-17(24)11-18(20)25/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKey	InChI	1.03	LMBFVVBQYYWDKN-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)N1CCC[C@@H](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
SMILES	CACTVS	3.385	CC(C)N1CCC[CH](C1)CN2C(=Nc3ccc(Oc4ccc(Br)cc4F)nc3C2=O)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1=Nc2ccc(nc2C(=O)N1C[C@H]3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br
SMILES	OpenEye OEToolkits	2.0.6	CC1=Nc2ccc(nc2C(=O)N1CC3CCCN(C3)C(C)C)Oc4ccc(cc4F)Br

222415

건을2024-07-10부터공개중

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