Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BWZ : Summary

Code

BWZ

One-letter code

X

Molecule name

[[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]carbonylamino]azanium

Formula

C8 H9 N6 O

Formal charge

1

Molecular weight

205.197 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 [NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)N[NH3+])c2n[nH]nn2
Canonical SMILES CACTVS 3.385 [NH3+]NC(=O)c1cccc(c1)c2n[nH]nn2
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)C(=O)N[NH3+])c2n[nH]nn2

IUPAC InChI

InChI=1S/C8H8N6O/c9-10-8(15)6-3-1-2-5(4-6)7-11-13-14-12-7/h1-4H,9H2,(H,10,15)(H,11,12,13,14)/p+1

IUPAC InChI key

TVSYEZIXGSKLBM-UHFFFAOYSA-O
BWZ

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-27

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned



BWZ : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 NAD N N1 N Y N 0 3.491 -0.558 -0.003
2 NAB N N2 N Y N 0 4.432 0.322 -0.003
3 NAA N N3 N Y N 0 3.913 1.5 0.001
4 NAC N N4 N Y N 0 2.627 1.392 0.004
5 CAE C C1 N Y N 0 2.339 0.083 0.001
6 CAF C C2 N Y N 0 0.985 -0.527 0.002
7 CAK C C3 N Y N 0 -0.144 0.285 0.001
8 CAI C C4 N Y N 0 0.844 -1.914 -0.002
9 CAG C C5 N Y N 0 -0.414 -2.484 -0.001
10 CAH C C6 N Y N 0 -1.54 -1.685 0.004
11 CAJ C C7 N Y N 0 -1.412 -0.295 0.002
12 CAL C C8 N N N 0 -2.618 0.561 0.0
13 OAM O O1 N N N 0 -2.504 1.771 -0.003
14 NAN N N5 N N N 0 -3.843 -0.001 0.001
15 NAO N N6 N N N 1 -4.957 0.789 -0.001
16 HAB H H1 N N N 0 5.382 0.128 -0.005
17 HAK H H2 N N N 0 -0.039 1.359 -0.001
18 HAI H H3 N N N 0 1.721 -2.544 -0.005
19 HAG H H4 N N N 0 -0.518 -3.559 -0.004
20 HAH H H5 N N N 0 -2.521 -2.136 0.004
21 HAN H H6 N N N 0 -3.933 -0.967 0.002
22 HAO H H7 N N N 0 -4.956 1.373 0.822
23 HAP H H8 N N N 0 -4.956 1.37 -0.826
24 HAQ H HAQ N N N 0 -5.782 0.208 0.0



BWZ : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAB NAA N N sing 1.29 N Y
2 NAB NAD N N sing 1.29 N Y
3 OAM CAL O C doub 1.22 N N
4 NAA NAC N N doub 1.29 N Y
5 NAD CAE N C doub 1.32 N Y
6 CAL CAJ C C sing 1.48 N N
7 CAL NAN C N sing 1.35 N N
8 CAK CAJ C C doub 1.39 N Y
9 CAK CAF C C sing 1.39 N Y
10 NAC CAE N C sing 1.34 N Y
11 CAE CAF C C sing 1.49 N N
12 NAO NAN N N sing 1.37 N N
13 CAJ CAH C C sing 1.4 N Y
14 CAF CAI C C doub 1.39 N Y
15 CAH CAG C C doub 1.38 N Y
16 CAI CAG C C sing 1.38 N Y
17 NAB HAB N H sing 0.97 N N
18 CAK HAK C H sing 1.08 N N
19 CAI HAI C H sing 1.08 N N
20 CAG HAG C H sing 1.08 N N
21 CAH HAH C H sing 1.08 N N
22 NAN HAN N H sing 0.97 N N
23 NAO HAO N H sing 1.01 N N
24 NAO HAP N H sing 1.01 N N
25 NAO HAQ N H sing 1.01 N N



BWZ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
BWZ 6etu Open in New Window Bound ligand 1 1