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Summary Geometry Related PDB entries

29A

Summary

Name:	3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
Formula:	C21 H18 Cl F2 N3 O4
Formal charge:	0
Formula weight:	449.835 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{5-chloro-4-[(2,4-difluorobenzyl)oxy]-6-oxopyrimidin-1(6H)-yl}-N-(2-hydroxyethyl)-4-methylbenzamide
OpenEye OEToolkits	1.7.2	3-[4-[[2,4-bis(fluoranyl)phenyl]methoxy]-5-chloranyl-6-oxidanylidene-pyrimidin-1-yl]-N-(2-hydroxyethyl)-4-methyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1ccc(c(F)c1)COC=3N=CN(c2c(ccc(C(=O)NCCO)c2)C)C(=O)C=3Cl
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
SMILES	CACTVS	3.370	Cc1ccc(cc1N2C=NC(=C(Cl)C2=O)OCc3ccc(F)cc3F)C(=O)NCCO
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1N2C=NC(=C(C2=O)Cl)OCc3ccc(cc3F)F)C(=O)NCCO
InChI	InChI	1.03	InChI=1S/C21H18ClF2N3O4/c1-12-2-3-13(19(29)25-6-7-28)8-17(12)27-11-26-20(18(22)21(27)30)31-10-14-4-5-15(23)9-16(14)24/h2-5,8-9,11,28H,6-7,10H2,1H3,(H,25,29)
InChIKey	InChI	1.03	XIPYKUQAZQIESI-UHFFFAOYSA-N

239149

PDB entries from 2025-07-23

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