Chemical Components in the PDB

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PFA : Summary

Code

PFA

One-letter code

X

Molecule name

[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL

Synonyms

2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl}-1,2,4-triazine-3,5(2H,4H)-dione
OpenEye OEToolkits 1.5.0 2-[4-(4-hydroxy-3-propan-2-yl-phenoxy)-3,5-dimethyl-phenyl]-1,2,4-triazine-3,5-dione

Formula

C20 H21 N3 O4

Formal charge

0

Molecular weight

367.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C3C=NN(c2cc(c(Oc1cc(c(O)cc1)C(C)C)c(c2)C)C)C(=O)N3
SMILES CACTVS 3.341 CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3
Canonical SMILES CACTVS 3.341 CC(C)c1cc(Oc2c(C)cc(cc2C)N3N=CC(=O)NC3=O)ccc1O
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cc(cc(c1Oc2ccc(c(c2)C(C)C)O)C)N3C(=O)NC(=O)C=N3

IUPAC InChI

InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26)

IUPAC InChI key

RXQAVKWRCZYGMV-UHFFFAOYSA-N
PFA

wwPDB Information

Atom count

48 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-11-18

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned