Chemical Components in the PDB

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4B0 : Summary

Code

4B0

One-letter code

X

Molecule name

3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
OpenEye OEToolkits 1.7.0 3-(4,5,6,7-tetrabromobenzotriazol-1-yl)propan-1-ol

Formula

C9 H7 Br4 N3 O

Formal charge

0

Molecular weight

492.787 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
SMILES CACTVS 3.370 OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
SMILES OpenEye OEToolkits 1.7.0 C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO
Canonical SMILES CACTVS 3.370 OCCCn1nnc2c(Br)c(Br)c(Br)c(Br)c12
Canonical SMILES OpenEye OEToolkits 1.7.0 C(Cn1c2c(c(c(c(c2Br)Br)Br)Br)nn1)CO

IUPAC InChI

InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2

IUPAC InChI key

VXLNELSTYPRMEW-UHFFFAOYSA-N
4B0

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned