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JMT : Summary

Code

JMT

One-letter code

X

Molecule name

3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-ol

Formula

C20 H20 N4 O S

Formal charge

0

Molecular weight

364.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O
Canonical SMILES CACTVS 3.385 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccccc5n4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)nc(s2)N3CCN(CC3)Cc4c[nH]c5c4cc(cc5)O

IUPAC InChI

InChI=1S/C20H20N4OS/c25-15-5-6-17-16(11-15)14(12-21-17)13-23-7-9-24(10-8-23)20-22-18-3-1-2-4-19(18)26-20/h1-6,11-12,21,25H,7-10,13H2

IUPAC InChI key

RXEWNCAVTJMLIP-UHFFFAOYSA-N
JMT

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-12

Last modified at

2020-03-27

Status

Released

Obsoleted

Not Assigned