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MON : Summary

Code

MON

One-letter code

X

Molecule name

4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-{2-[(4-{[3-(4-chlorophenyl)propyl]sulfanyl}-6-piperazin-1-yl-1,3,5-triazin-2-yl)amino]ethyl}phenol
OpenEye OEToolkits 1.5.0 4-[2-[[4-[3-(4-chlorophenyl)propylsulfanyl]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol

Formula

C24 H29 Cl N6 O S

Formal charge

0

Molecular weight

485.045 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)CCCSc2nc(nc(n2)NCCc3ccc(O)cc3)N4CCNCC4
SMILES CACTVS 3.341 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O
Canonical SMILES CACTVS 3.341 Oc1ccc(CCNc2nc(SCCCc3ccc(Cl)cc3)nc(n2)N4CCNCC4)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1CCNc2nc(nc(n2)SCCCc3ccc(cc3)Cl)N4CCNCC4)O

IUPAC InChI

InChI=1S/C24H29ClN6OS/c25-20-7-3-18(4-8-20)2-1-17-33-24-29-22(27-12-11-19-5-9-21(32)10-6-19)28-23(30-24)31-15-13-26-14-16-31/h3-10,26,32H,1-2,11-17H2,(H,27,28,29,30)

IUPAC InChI key

AIBKIFHSQQYXLG-UHFFFAOYSA-N
MON

wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-10

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned