Chemical Components in the PDB

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06V : Summary

Code

06V

One-letter code

X

Molecule name

6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.2 6-ethyl-5-[(3R)-3-(3-methoxy-5-morpholin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

Formula

C21 H27 N5 O2

Formal charge

0

Molecular weight

381.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)N3CCOCC3
SMILES OpenEye OEToolkits 1.7.2 CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)N3CCOCC3
Canonical SMILES CACTVS 3.370 CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)N3CCOCC3
Canonical SMILES OpenEye OEToolkits 1.7.2 CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)N3CCOCC3

IUPAC InChI

InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1

IUPAC InChI key

DNZHKQMESCYJCG-AWEZNQCLSA-N
06V

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-05-03

Last modified at

2012-05-04

Status

Released

Obsoleted

Not Assigned