Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

53V : Summary

Code

53V

One-letter code

X

Molecule name

5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
OpenEye OEToolkits 1.5.0 5-[(3R)-3-[3-(2,6-dimethylphenyl)-5-methoxy-phenyl]but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine

Formula

C24 H26 N4 O

Formal charge

0

Molecular weight

386.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
SMILES CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[CH](C)C#Cc3c(C)nc(N)nc3N
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)C(C)C#Cc3c(nc(nc3N)N)C)C
Canonical SMILES CACTVS 3.341 COc1cc(cc(c1)c2c(C)cccc2C)[C@@H](C)C#Cc3c(C)nc(N)nc3N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1c2cc(cc(c2)OC)[C@@H](C)C#Cc3c(nc(nc3N)N)C)C

IUPAC InChI

InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1

IUPAC InChI key

XZXVRKHUCSXVBM-AWEZNQCLSA-N
53V

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned