Chemical Components in the PDB

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SHX : Summary

Code

SHX

One-letter code

X

Molecule name

Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 Nalpha-[5-chloro-6-methyl-2-(pyridin-2-yl)pyrimidin-4-yl]-D-phenylalaninamide
OpenEye OEToolkits 1.7.6 (2R)-2-[(5-chloranyl-6-methyl-2-pyridin-2-yl-pyrimidin-4-yl)amino]-3-phenyl-propanamide

Formula

C19 H18 Cl N5 O

Formal charge

0

Molecular weight

367.832 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(Nc1nc(nc(c1Cl)C)c2ncccc2)Cc3ccccc3
SMILES CACTVS 3.370 Cc1nc(nc(N[CH](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)c2ccccn2)NC(Cc3ccccc3)C(=O)N)Cl
Canonical SMILES CACTVS 3.370 Cc1nc(nc(N[C@H](Cc2ccccc2)C(N)=O)c1Cl)c3ccccn3
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(nc(n1)c2ccccn2)N[C@H](Cc3ccccc3)C(=O)N)Cl

IUPAC InChI

InChI=1S/C19H18ClN5O/c1-12-16(20)19(25-18(23-12)14-9-5-6-10-22-14)24-15(17(21)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,21,26)(H,23,24,25)/t15-/m1/s1

IUPAC InChI key

SELSGPMCFPHSDG-OAHLLOKOSA-N
SHX

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-01-10

Last modified at

2013-12-06

Status

Released

Obsoleted

Not Assigned