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Summary Geometry PCM/PTM Related PDB entries

A1L7R

Summary

Name:	1-(2-azanylideneethyl)-6-[6,6-bis(fluoranyl)-2-azaspiro[3.3]heptan-2-yl]-5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-chloranylpyridin-3-yl)pyrimidine-2,4-dione
Formula:	C23 H18 Cl2 F3 N5 O2
Formal charge:	0
Formula weight:	524.323 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(2-azanylideneethyl)-6-[6,6-bis(fluoranyl)-2-azaspiro[3.3]heptan-2-yl]-5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-chloranylpyridin-3-yl)pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H18Cl2F3N5O2/c24-14-6-15(8-30-7-14)33-20(34)18(13-1-2-17(26)16(25)5-13)19(32(4-3-29)21(33)35)31-11-22(12-31)9-23(27,28)10-22/h1-3,5-8,29H,4,9-12H2
InChIKey	InChI	1.06	RXJZRRLUUSKVDH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1Cl)C2=C(N3CC4(C3)CC(F)(F)C4)N(CC=N)C(=O)N(C2=O)c5cncc(Cl)c5
SMILES	CACTVS	3.385	Fc1ccc(cc1Cl)C2=C(N3CC4(C3)CC(F)(F)C4)N(CC=N)C(=O)N(C2=O)c5cncc(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C2=C(N(C(=O)N(C2=O)c3cc(cnc3)Cl)CC=N)N4CC5(C4)CC(C5)(F)F)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C2=C(N(C(=O)N(C2=O)c3cc(cnc3)Cl)CC=N)N4CC5(C4)CC(C5)(F)F)Cl)F

255900

PDB entries from 2026-07-01

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