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Summary Geometry Related PDB entries

A1DC3

Summary

Name:	N-{4,5-dichloro-2-[4-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]phenyl}-4-methylbenzene-1-sulfonamide
Formula:	C22 H21 Cl2 N5 O5 S
Formal charge:	0
Formula weight:	538.404 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}-4-methylbenzene-1-sulfonamide
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]-4-methyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(C1=CC(=O)NC(=O)N1)N1CCN(CC1)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1ccc(C)cc1
InChI	InChI	1.06	InChI=1S/C22H21Cl2N5O5S/c1-13-2-4-14(5-3-13)35(33,34)27-17-10-15(23)16(24)11-19(17)28-6-8-29(9-7-28)21(31)18-12-20(30)26-22(32)25-18/h2-5,10-12,27H,6-9H2,1H3,(H2,25,26,30,32)
InChIKey	InChI	1.06	XLMBINNWNZSTPE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Cl)c(Cl)cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES	CACTVS	3.385	Cc1ccc(cc1)[S](=O)(=O)Nc2cc(Cl)c(Cl)cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc(cc1)S(=O)(=O)Nc2cc(c(cc2N3CCN(CC3)C(=O)C4=CC(=O)NC(=O)N4)Cl)Cl

259351

PDB entries from 2026-09-09

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