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Summary Geometry Related PDB entries

XL6

Summary

Name:	N-[2-({5-[(2,6-dichloro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl}amino)-3-methylphenyl]propanamide
Formula:	C23 H24 Cl2 N4 O4
Formal charge:	0
Formula weight:	491.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(OC)c(Cl)c(c(c(c1)OC)Cl)COc2cnc(nc2)Nc3c(NC(CC)=O)cccc3C
InChI	InChI	1.03	InChI=1S/C23H24Cl2N4O4/c1-5-19(30)28-16-8-6-7-13(2)22(16)29-23-26-10-14(11-27-23)33-12-15-20(24)17(31-3)9-18(32-4)21(15)25/h6-11H,5,12H2,1-4H3,(H,28,30)(H,26,27,29)
InChIKey	InChI	1.03	HPDWTQKRQUCMTC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1cccc(C)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES	CACTVS	3.385	CCC(=O)Nc1cccc(C)c1Nc2ncc(OCc3c(Cl)c(OC)cc(OC)c3Cl)cn2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)C
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1cccc(c1Nc2ncc(cn2)OCc3c(c(cc(c3Cl)OC)OC)Cl)C

219140

PDB entries from 2024-05-01

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