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Summary Geometry Related PDB entries

7UN

Summary

Name:	(8R)-8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]-5,8-dihydropyrido[4,3-d]pyrimidin-7(6H)-one
Formula:	C23 H16 Cl F3 N6 O
Formal charge:	0
Formula weight:	484.861 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(4-chlorophenyl)-6-(2-methyl-2H-indazol-5-yl)-2-[(2,2,2-trifluoroethyl)amino]pyrido[4,3-d]pyrimidin-7(6H)-one
OpenEye OEToolkits	2.0.7	8-(4-chlorophenyl)-6-(2-methylindazol-5-yl)-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(c3cc4cn(C)nc4cc3)C(=O)C(c3ccc(Cl)cc3)=C2N=1
InChI	InChI	1.03	InChI=1S/C23H16ClF3N6O/c1-32-10-14-8-17(6-7-18(14)31-32)33-11-15-9-28-22(29-12-23(25,26)27)30-20(15)19(21(33)34)13-2-4-16(24)5-3-13/h2-11H,12H2,1H3,(H,29,30)
InChIKey	InChI	1.03	XXCYDSDPIJJBSI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
SMILES	CACTVS	3.385	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(Cl)cc5)NCC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc2cc(ccc2n1)N3C=C4C=NC(=NC4=C(C3=O)c5ccc(cc5)Cl)NCC(F)(F)F

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PDB entries from 2024-07-17

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