Chemical Components in the PDB

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JMW : Summary

Code

JMW

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H19 Cl N4 O S

Formal charge

0

Molecular weight

398.909 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl
Canonical SMILES CACTVS 3.385 Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl

IUPAC InChI

InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2

IUPAC InChI key

HPPQAIGIZOCWPQ-UHFFFAOYSA-N
JMW

wwPDB Information

Atom count

46 (27 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