Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BZT : Summary

Code

BZT

One-letter code

X

Molecule name

3-(3-BROMO-4-PYRROLIDIN-1-YLMETHYL-BENZYL)-2-[4-PYRROLIDIN-1-YL-ETHOXY)-PHENYL]-BENZO[B]THIOPHEN-6-OL

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[3-bromo-4-(pyrrolidin-1-ylmethyl)benzyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophene-6-ol
OpenEye OEToolkits 1.5.0 3-[[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol

Formula

C32 H35 Br N2 O2 S

Formal charge

0

Molecular weight

591.601 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc1c(ccc(c1)Cc2c5ccc(O)cc5sc2c4ccc(OCCN3CCCC3)cc4)CN6CCCC6
SMILES CACTVS 3.341 Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6
Canonical SMILES CACTVS 3.341 Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(sc2c1)c5ccc(OCCN6CCCC6)cc5
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(c3ccc(cc3s2)O)Cc4ccc(c(c4)Br)CN5CCCC5)OCCN6CCCC6

IUPAC InChI

InChI=1S/C32H35BrN2O2S/c33-30-20-23(5-6-25(30)22-35-15-3-4-16-35)19-29-28-12-9-26(36)21-31(28)38-32(29)24-7-10-27(11-8-24)37-18-17-34-13-1-2-14-34/h5-12,20-21,36H,1-4,13-19,22H2

IUPAC InChI key

QVDZMCVSIVITGR-UHFFFAOYSA-N
BZT

wwPDB Information

Atom count

73 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned