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Summary Geometry Related PDB entries

Y5V

Summary

Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H21 N3 O5
Formal charge:	0
Formula weight:	395.409 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(c(c1)C2=NC(=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C
InChI	InChI	1.03	InChI=1S/C21H21N3O5/c1-12-5-3-4-6-14(12)19-23-17(18(26)21(28)24-19)20(27)22-10-9-13-7-8-15(25)16(11-13)29-2/h3-8,11,25-26H,9-10H2,1-2H3,(H,22,27)(H,23,24,28)
InChIKey	InChI	1.03	KEGVYPYJMJWBAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
SMILES	CACTVS	3.385	COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O

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건을2024-07-10부터공개중

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