Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

9XA : Summary

Code

9XA

One-letter code

X

Molecule name

4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
OpenEye OEToolkits 2.0.6 4-[6-~{tert}-butylsulfonyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl]-6-chloranyl-pyridin-2-amine

Formula

C23 H31 Cl N6 O3 S

Formal charge

0

Molecular weight

507.049 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c14n(cc(c(c1)OCCN2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc(c3)Cl)cn4
SMILES CACTVS 3.385 CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N
Canonical SMILES CACTVS 3.385 CN1CCN(CCOc2cc3ncc(n3cc2[S](=O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)C)ncc2c4cc(nc(c4)Cl)N

IUPAC InChI

InChI=1S/C23H31ClN6O3S/c1-23(2,3)34(31,32)19-15-30-17(16-11-20(24)27-21(25)12-16)14-26-22(30)13-18(19)33-10-9-29-7-5-28(4)6-8-29/h11-15H,5-10H2,1-4H3,(H2,25,27)

IUPAC InChI key

PIIVPMZRLRQOTG-UHFFFAOYSA-N
9XA

wwPDB Information

Atom count

65 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-21

Last modified at

2017-10-20

Status

Released

Obsoleted

Not Assigned