Chemical Components in the PDB

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BGW : Summary

Code

BGW

One-letter code

X

Molecule name

1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxylic acid

Formula

C20 H20 N2 O3 S

Formal charge

0

Molecular weight

368.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)C1CCN(CC1)Cc2ccc(Oc3sc4ccccc4n3)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)nc(s2)Oc3ccc(cc3)CN4CCC(CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H20N2O3S/c23-19(24)15-9-11-22(12-10-15)13-14-5-7-16(8-6-14)25-20-21-17-3-1-2-4-18(17)26-20/h1-8,15H,9-13H2,(H,23,24)

IUPAC InChI key

BUZBVOKDNAZIIM-UHFFFAOYSA-N
BGW

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

2017-10-04

Last modified at

2017-12-08

Status

Released

Obsoleted

Not Assigned