Chemical Components in the PDB

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3R1 : Summary

Code

3R1

One-letter code

X

Molecule name

2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2,6-dichloro-N-{2-[(2-{[(2S)-1-hydroxypropan-2-yl]amino}-6-methylpyrimidin-4-yl)amino]pyridin-4-yl}benzamide
OpenEye OEToolkits 1.7.6 2,6-bis(chloranyl)-N-[2-[[6-methyl-2-[[(2S)-1-oxidanylpropan-2-yl]amino]pyrimidin-4-yl]amino]pyridin-4-yl]benzamide

Formula

C20 H20 Cl2 N6 O2

Formal charge

0

Molecular weight

447.318 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(Cl)c1C(=O)Nc2cc(ncc2)Nc3nc(nc(c3)C)NC(CO)C
SMILES CACTVS 3.385 C[CH](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(n1)NC(C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl
Canonical SMILES CACTVS 3.385 C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(n1)N[C@@H](C)CO)Nc2cc(ccn2)NC(=O)c3c(cccc3Cl)Cl

IUPAC InChI

InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1

IUPAC InChI key

SMUCRZPXLSRBNU-LBPRGKRZSA-N
3R1

wwPDB Information

Atom count

50 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-10

Last modified at

2014-11-21

Status

Released

Obsoleted

Not Assigned