Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

5WA : Summary

Code

5WA

One-letter code

X

Molecule name

(1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol

Synonyms

(R)-2,4-diamino-5-(3-hydroxy-3-(3,4,5-trimethoxyphenyl)prop-1-ynyl)-6-methylpyrimidine

Systematic names

ProgramVersionName
ACDLabs 11.02 (1R)-3-(2,4-diamino-6-methylpyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
OpenEye OEToolkits 1.6.1 (1R)-3-[2,4-bis(azanyl)-6-methyl-pyrimidin-5-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol

Formula

C17 H20 N4 O4

Formal charge

0

Molecular weight

344.365 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 C(#CC(O)c1cc(OC)c(OC)c(OC)c1)c2c(nc(nc2C)N)N
SMILES CACTVS 3.352 COc1cc(cc(OC)c1OC)[CH](O)C#Cc2c(C)nc(N)nc2N
SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(nc(n1)N)N)C#CC(c2cc(c(c(c2)OC)OC)OC)O
Canonical SMILES CACTVS 3.352 COc1cc(cc(OC)c1OC)[C@@H](O)C#Cc2c(C)nc(N)nc2N
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(c(nc(n1)N)N)C#C[C@@H](c2cc(c(c(c2)OC)OC)OC)O

IUPAC InChI

InChI=1S/C17H20N4O4/c1-9-11(16(18)21-17(19)20-9)5-6-12(22)10-7-13(23-2)15(25-4)14(8-10)24-3/h7-8,12,22H,1-4H3,(H4,18,19,20,21)/t12-/m0/s1

IUPAC InChI key

MRGVCWULZNEIIL-LBPRGKRZSA-N
5WA

wwPDB Information

Atom count

45 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-09-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned