Chemical Components in the PDB

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0TJ : Summary

Code

0TJ

One-letter code

X

Molecule name

N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(6-oxohexyl)-2-(4,5,6,7-tetrabromo-1H-benzimidazol-1-yl)acetamide
OpenEye OEToolkits 2.0.7 6-[2-[4,5,6,7-tetrakis(bromanyl)benzimidazol-1-yl]ethanoylamino]hexanoic acid

Formula

C15 H15 Br4 N3 O3

Formal charge

0

Molecular weight

604.914 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCCCCCNC(=O)Cn1c2c(Br)c(Br)c(Br)c(Br)c2nc1
SMILES CACTVS 3.385 OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCNC(=O)Cn1cnc2c(Br)c(Br)c(Br)c(Br)c12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc2c(n1CC(=O)NCCCCCC(=O)O)c(c(c(c2Br)Br)Br)Br

IUPAC InChI

InChI=1S/C15H15Br4N3O3/c16-10-11(17)13(19)15-14(12(10)18)21-7-22(15)6-8(23)20-5-3-1-2-4-9(24)25/h7H,1-6H2,(H,20,23)(H,24,25)

IUPAC InChI key

WSKNAZVGFRRIPT-UHFFFAOYSA-N
0TJ

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-06

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned