Chemical Components in the PDB

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P77 : Summary

Code

P77

One-letter code

X

Molecule name

2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
OpenEye OEToolkits 1.7.0 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

Formula

C20 H24 Cl N3 S

Formal charge

0

Molecular weight

373.943 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
SMILES CACTVS 3.370 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
Canonical SMILES CACTVS 3.370 CN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1CCN(CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl

IUPAC InChI

InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

IUPAC InChI key

WIKYUJGCLQQFNW-UHFFFAOYSA-N
P77

wwPDB Information

Atom count

49 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-03-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned