Chemical Components in the PDB

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75R : Summary

Code

75R

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C23 H24 Cl2 N4 O

Formal charge

0

Molecular weight

443.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1N(CCNC1)c2cc(ccn2)c3cc(Cl)c(c(c3)Cl)OCc4c(C)ccnc4C
SMILES CACTVS 3.385 Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
SMILES OpenEye OEToolkits 2.0.5 Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C
Canonical SMILES CACTVS 3.385 Cc1ccnc(C)c1COc2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ccnc(c1COc2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl)C

IUPAC InChI

InChI=1S/C23H24Cl2N4O/c1-15-3-5-27-16(2)19(15)14-30-23-20(24)11-18(12-21(23)25)17-4-6-28-22(13-17)29-9-7-26-8-10-29/h3-6,11-13,26H,7-10,14H2,1-2H3

IUPAC InChI key

UBIXTVHUCALUIC-UHFFFAOYSA-N
75R

wwPDB Information

Atom count

54 (30 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