Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

N4W : Summary

Code

N4W

One-letter code

X

Molecule name

~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine

Formula

C23 H20 Cl N5 O2 S

Formal charge

0

Molecular weight

465.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(N[CH](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)NC(c3cccc(c3)Cl)c4ccccn4
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)N[C@@H](c3cccc(c3)Cl)c4ccccn4

IUPAC InChI

InChI=1S/C23H20ClN5O2S/c1-32(30,31)18-9-10-19(21(15-18)29-23-26-12-5-13-27-23)28-22(20-8-2-3-11-25-20)16-6-4-7-17(24)14-16/h2-15,22,28H,1H3,(H,26,27,29)/t22-/m0/s1

IUPAC InChI key

JZZKDASEJHKEGM-QFIPXVFZSA-N
N4W

wwPDB Information

Atom count

52 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-12

Last modified at

2019-12-06

Status

Released

Obsoleted

Not Assigned