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Summary Geometry Related PDB entries

A1DEX

Summary

Name:	N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide
Formula:	C19 H19 Cl2 N5 O4
Formal charge:	0
Formula weight:	452.291 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}cyclopropanecarboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]piperazin-1-yl]-4,5-bis(chloranyl)phenyl]cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NC(=O)C1CC1
InChI	InChI	1.06	InChI=1S/C19H19Cl2N5O4/c20-11-7-13(22-17(28)10-1-2-10)15(8-12(11)21)25-3-5-26(6-4-25)18(29)14-9-16(27)24-19(30)23-14/h7-10H,1-6H2,(H,22,28)(H2,23,24,27,30)
InChIKey	InChI	1.06	SKIDNTZAVFMLAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cc(NC(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES	CACTVS	3.385	Clc1cc(NC(=O)C2CC2)c(cc1Cl)N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NC(=O)C4CC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(cc(c1Cl)Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3)NC(=O)C4CC4

259351

PDB entries from 2026-09-09

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