Chemical Components in the PDB

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JZJ : Summary

Code

JZJ

One-letter code

X

Molecule name

(3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

Systematic names

ProgramVersionName
ACDLabs 11.02 (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline
OpenEye OEToolkits 1.6.1 (3S)-3-[4-(4-bromophenyl)-1H-imidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline

Formula

C18 H16 Br N3

Formal charge

0

Molecular weight

354.244 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Brc1ccc(cc1)c2nc(nc2)C4NCc3ccccc3C4
SMILES CACTVS 3.352 Brc1ccc(cc1)c2c[nH]c(n2)[CH]3Cc4ccccc4CN3
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)CC(NC2)c3[nH]cc(n3)c4ccc(cc4)Br
Canonical SMILES CACTVS 3.352 Brc1ccc(cc1)c2c[nH]c(n2)[C@@H]3Cc4ccccc4CN3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)C[C@H](NC2)c3[nH]cc(n3)c4ccc(cc4)Br

IUPAC InChI

InChI=1S/C18H16BrN3/c19-15-7-5-12(6-8-15)17-11-21-18(22-17)16-9-13-3-1-2-4-14(13)10-20-16/h1-8,11,16,20H,9-10H2,(H,21,22)/t16-/m0/s1

IUPAC InChI key

ZBOUSWQJXIKQSX-INIZCTEOSA-N
JZJ

wwPDB Information

Atom count

38 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-05

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned