Chemical Components in the PDB

pdbe.org/chem
spacer

75S : Summary

Code

75S

One-letter code

X

Molecule name

1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(4-{3,5-dichloro-4-[(2-methylpyridin-3-yl)methoxy]phenyl}pyridin-2-yl)piperazine
OpenEye OEToolkits 2.0.5 1-[4-[3,5-bis(chloranyl)-4-[(2-methylpyridin-3-yl)methoxy]phenyl]pyridin-2-yl]piperazine

Formula

C22 H22 Cl2 N4 O

Formal charge

0

Molecular weight

429.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCNC1)c2nccc(c2)c3cc(Cl)c(c(c3)Cl)OCc4cccnc4C
SMILES CACTVS 3.385 Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl
Canonical SMILES CACTVS 3.385 Cc1ncccc1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1c(cccn1)COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl

IUPAC InChI

InChI=1S/C22H22Cl2N4O/c1-15-17(3-2-5-26-15)14-29-22-19(23)11-18(12-20(22)24)16-4-6-27-21(13-16)28-9-7-25-8-10-28/h2-6,11-13,25H,7-10,14H2,1H3

IUPAC InChI key

KDTZTRFMUYKFDT-UHFFFAOYSA-N
75S

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-02

Last modified at

2017-09-08

Status

Released

Obsoleted

Not Assigned