Chemical Components in the PDB

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BYZ : Summary

Code

BYZ

One-letter code

X

Molecule name

4-bromo-1H-pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 4-bromo-1H-pyrazole
OpenEye OEToolkits 1.7.6 4-bromanyl-1H-pyrazole

Formula

C3 H3 Br N2

Formal charge

0

Molecular weight

146.973 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cnnc1
SMILES CACTVS 3.370 Brc1c[nH]nc1
SMILES OpenEye OEToolkits 1.7.6 c1c(cn[nH]1)Br
Canonical SMILES CACTVS 3.370 Brc1c[nH]nc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c(cn[nH]1)Br

IUPAC InChI

InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)

IUPAC InChI key

WVGCPEDBFHEHEZ-UHFFFAOYSA-N
BYZ

wwPDB Information

Atom count

9 (6 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-07

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



BYZ : Atoms of Molecule

Total Number of Atoms: 9
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 BR4 BR BR4 N N N 0 1.417 -0.0050 0.0
2 C3 C C3 N Y N 0 -1.294 1.135 0.0020
3 C4 C C4 N Y N 0 -0.474 0.0010 -0.0010
4 C5 C C5 N Y N 0 -1.274 -1.091 0.0010
5 H1 H H1 N N N 0 -0.947 -2.12 0.0020
6 H2 H H2 N N N 0 -3.345 -1.225 0.0010
7 H3 H H3 N N N 0 -0.956 2.161 0.0030
8 N1 N N1 N Y N 0 -2.555 -0.663 0.0
9 N2 N N2 N Y N 0 -2.541 0.738 -0.0020



BYZ : Chemical Bonds

Total Number of Bonds: 9
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N2 C3 N C doub 1.3086765 N Y
2 N2 N1 N N sing 1.4010714 N Y
3 C3 C4 C C sing 1.399416 N Y
4 N1 C5 N C sing 1.3506095 N Y
5 C4 C5 C C doub 1.3536868 N Y
6 C4 BR4 C BR sing 1.8910098 N N
7 C5 H1 C H sing 1.0797088 N N
8 N1 H2 N H sing 0.96950763 N N
9 C3 H3 C H sing 1.0802412 N N



BYZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BYZ 4kah Open in New Window Bound ligand 2 1