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Summary Geometry Related PDB entries

R1D

Summary

Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H18 F3 N3 O5
Formal charge:	0
Formula weight:	449.38 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[2-(3-methoxy-4-oxidanyl-phenyl)ethyl]-5-oxidanyl-6-oxidanylidene-2-[2-(trifluoromethyl)phenyl]-1~{H}-pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O
InChI	InChI	1.03	InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)
InChIKey	InChI	1.03	ZKWBUWGFQUVQAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O
SMILES	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C(F)(F)F)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3C(F)(F)F)O

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數據於2024-07-17公開中

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