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Summary Geometry Related PDB entries

XL8

Summary

Name:	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
Formula:	C22 H20 Cl4 N4 O4
Formal charge:	0
Formula weight:	546.231 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[3,5-dichloro-2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)phenyl]propanamide
OpenEye OEToolkits	2.0.6	~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3,5-bis(chloranyl)phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(c(Cl)c(c(c(c1)OC)Cl)COc3cnc(Nc2c(cc(cc2NC(CC)=O)Cl)Cl)nc3)OC
InChI	InChI	1.03	InChI=1S/C22H20Cl4N4O4/c1-4-18(31)29-15-6-11(23)5-14(24)21(15)30-22-27-8-12(9-28-22)34-10-13-19(25)16(32-2)7-17(33-3)20(13)26/h5-9H,4,10H2,1-3H3,(H,29,31)(H,27,28,30)
InChIKey	InChI	1.03	PKLZCNWCSPPNIU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES	CACTVS	3.385	CCC(=O)Nc1cc(Cl)cc(Cl)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cc(cc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)Cl)Cl

223532

PDB entries from 2024-08-07

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