Chemical Components in the PDB

pdbe.org/chem
spacer

FJV : Summary

Code

FJV

One-letter code

X

Molecule name

4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine

Synonyms

5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(morpholin-4-yl)-8-(piperazin-1-yl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinoline
OpenEye OEToolkits 2.0.6 4-(13-piperazin-1-yl-11-thia-9,14,15,16-tetrazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-8-yl)morpholine

Formula

C20 H25 N7 O S

Formal charge

0

Molecular weight

411.524 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1COCCN1c3c2CCCCc2c4c(n3)sc5c4nnnc5N6CCNCC6
SMILES CACTVS 3.385 C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6
SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(c3c4c(c(nnn4)N5CCNCC5)sc3nc2N6CCOCC6)C1
Canonical SMILES CACTVS 3.385 C1CCc2c(C1)c(nc3sc4c(nnnc4c23)N5CCNCC5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 2.0.6 C1CCc2c(c3c4c(c(nnn4)N5CCNCC5)sc3nc2N6CCOCC6)C1

IUPAC InChI

InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2

IUPAC InChI key

ZPVQONCMKZBGTB-UHFFFAOYSA-N
FJV

wwPDB Information

Atom count

54 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-05

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned