Chemical Components in the PDB

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LJT : Summary

Code

LJT

One-letter code

X

Molecule name

2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[4-[3-(8-chloranyl-2,3-dimethoxy-phenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

Formula

C23 H30 Cl N3 O3 S

Formal charge

0

Molecular weight

464.021 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)Sc3ccc(cc3N2CCCN4CCN(CC4)CCO)Cl
Canonical SMILES CACTVS 3.385 COc1cc2Sc3ccc(Cl)cc3N(CCCN4CCN(CCO)CC4)c2cc1OC
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc2c(cc1OC)Sc3ccc(cc3N2CCCN4CCN(CC4)CCO)Cl

IUPAC InChI

InChI=1S/C23H30ClN3O3S/c1-29-20-15-19-23(16-21(20)30-2)31-22-5-4-17(24)14-18(22)27(19)7-3-6-25-8-10-26(11-9-25)12-13-28/h4-5,14-16,28H,3,6-13H2,1-2H3

IUPAC InChI key

GKWVWOUUPIERSK-UHFFFAOYSA-N
LJT

wwPDB Information

Atom count

61 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-20

Last modified at

2020-09-04

Status

Released

Obsoleted

Not Assigned