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Summary Geometry Related PDB entries

7UI

Summary

Name:	8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-ol
Formula:	C22 H16 Br F3 N4 O2
Formal charge:	0
Formula weight:	505.287 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits	2.0.7	8-(4-bromophenyl)-6-(4-methoxyphenyl)-2-[2,2,2-tris(fluoranyl)ethylamino]pyrido[4,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)CNC=1N=CC2=CN(C(=O)C(=C2N=1)c1ccc(Br)cc1)c1ccc(OC)cc1
InChI	InChI	1.03	InChI=1S/C22H16BrF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29)
InChIKey	InChI	1.03	QHXQQFITXAUNPR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
SMILES	CACTVS	3.385	COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(Br)cc4)NCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)N2C=C3C=NC(=NC3=C(C2=O)c4ccc(cc4)Br)NCC(F)(F)F

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數據於2024-07-10公開中

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