Chemical Components in the PDB

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Y5V : Summary

Code

Y5V

One-letter code

X

Molecule name

5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
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

Formula

C21 H21 N3 O5

Formal charge

0

Molecular weight

395.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(c(c1)C2=NC(=C(C(N2)=O)O)C(NCCc3cc(c(cc3)O)OC)=O)C
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3C)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccccc1C2=NC(=C(C(=O)N2)O)C(=O)NCCc3ccc(c(c3)OC)O

IUPAC InChI

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)

IUPAC InChI key

KEGVYPYJMJWBAI-UHFFFAOYSA-N
Y5V

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-05

Last modified at

2022-02-04

Status

Released

Obsoleted

Not Assigned