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ZHJ : Summary

Code

ZHJ

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H19 N3 O5

Formal charge

0

Molecular weight

381.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(N=C(NC1=O)c1ccccc1)C(=O)NCCc1ccc(O)c(OC)c1
SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3)ccc1O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3)O
Canonical SMILES CACTVS 3.385 COc1cc(CCNC(=O)C2=C(O)C(=O)NC(=N2)c3ccccc3)ccc1O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CCNC(=O)C2=C(C(=O)NC(=N2)c3ccccc3)O

IUPAC InChI

InChI=1S/C20H19N3O5/c1-28-15-11-12(7-8-14(15)24)9-10-21-19(26)16-17(25)20(27)23-18(22-16)13-5-3-2-4-6-13/h2-8,11,24-25H,9-10H2,1H3,(H,21,26)(H,22,23,27)

IUPAC InChI key

SMGLFQZBAVAYPQ-UHFFFAOYSA-N
ZHJ

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-28

Last modified at

2021-10-22

Status

Released

Obsoleted

Not Assigned