Chemical Components in the PDB

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WZL : Summary

Code

WZL

One-letter code

X

Molecule name

7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-bromanyl-3-(phenylmethyl)-1~{H}-benzimidazol-2-one

Formula

C14 H11 Br N2 O

Formal charge

0

Molecular weight

303.154 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1cccc2N(Cc3ccccc3)C(=O)Nc12
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2c3cccc(c3NC2=O)Br
Canonical SMILES CACTVS 3.385 Brc1cccc2N(Cc3ccccc3)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CN2c3cccc(c3NC2=O)Br

IUPAC InChI

InChI=1S/C14H11BrN2O/c15-11-7-4-8-12-13(11)16-14(18)17(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,18)

IUPAC InChI key

DXQIMXWTZLDPOP-UHFFFAOYSA-N
WZL

wwPDB Information

Atom count

29 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-17

Last modified at

2024-03-22

Status

Released

Obsoleted

Not Assigned



WZL : Atoms of Molecule

Total Number of Atoms: 29
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 N Y N 0 3.309 0.016 -0.415
2 C15 C C2 N Y N 0 4.363 1.58 1.061
3 C17 C C3 N Y N 0 4.828 -0.76 1.265
4 BR01 BR BR1 N N N 0 -3.756 -0.268 0.638
5 C02 C C4 N Y N 0 -2.22 0.593 -0.051
6 C03 C C5 N Y N 0 -2.228 1.958 -0.267
7 C04 C C6 N Y N 0 -1.106 2.592 -0.771
8 C05 C C7 N Y N 0 0.032 1.866 -1.063
9 C06 C C8 N Y N 0 0.051 0.496 -0.85
10 C07 C C9 N Y N 0 -1.079 -0.143 -0.337
11 N08 N N1 N N N 0 -0.762 -1.495 -0.227
12 C09 C C10 N N N 0 0.505 -1.669 -0.649
13 O10 O O1 N N N 0 1.092 -2.734 -0.683
14 N11 N N2 N N N 0 1.019 -0.487 -1.039
15 C12 C C11 N N N 0 2.371 -0.27 -1.559
16 C14 C C12 N Y N 0 3.507 1.317 0.007
17 C16 C C13 N Y N 0 5.021 0.541 1.692
18 C18 C C14 N Y N 0 3.968 -1.023 0.215
19 H1 H H1 N N N 0 4.513 2.596 1.394
20 H2 H H2 N N N 0 5.343 -1.572 1.758
21 H3 H H3 N N N 0 -3.115 2.532 -0.042
22 H4 H H4 N N N 0 -1.12 3.659 -0.938
23 H5 H H5 N N N 0 0.906 2.365 -1.457
24 H6 H H6 N N N 0 -1.352 -2.193 0.098
25 H7 H H7 N N N 0 2.365 0.577 -2.245
26 H8 H H8 N N N 0 2.705 -1.163 -2.088
27 H9 H H9 N N N 0 2.992 2.129 -0.485
28 H10 H H10 N N N 0 5.69 0.746 2.514
29 H11 H H11 N N N 0 3.81 -2.04 -0.112



WZL : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 BR01 C02 BR C sing 1.89 N N
2 C03 C02 C C doub 1.38 N Y
3 C03 C04 C C sing 1.38 N Y
4 C02 C07 C C sing 1.39 N Y
5 C04 C05 C C doub 1.38 N Y
6 C07 N08 C N sing 1.39 N N
7 C07 C06 C C doub 1.4 N Y
8 N08 C09 N C sing 1.35 N N
9 C05 C06 C C sing 1.39 N Y
10 C06 N11 C N sing 1.39 N N
11 C15 C16 C C doub 1.38 N Y
12 C15 C14 C C sing 1.38 N Y
13 C16 C17 C C sing 1.38 N Y
14 C09 N11 C N sing 1.35 N N
15 C09 O10 C O doub 1.22 N N
16 N11 C12 N C sing 1.46 N N
17 C14 C13 C C doub 1.38 N Y
18 C17 C18 C C doub 1.38 N Y
19 C13 C18 C C sing 1.38 N Y
20 C13 C12 C C sing 1.51 N N
21 C15 H1 C H sing 1.08 N N
22 C17 H2 C H sing 1.08 N N
23 C03 H3 C H sing 1.08 N N
24 C04 H4 C H sing 1.08 N N
25 C05 H5 C H sing 1.08 N N
26 N08 H6 N H sing 0.97 N N
27 C12 H7 C H sing 1.09 N N
28 C12 H8 C H sing 1.09 N N
29 C14 H9 C H sing 1.08 N N
30 C16 H10 C H sing 1.08 N N
31 C18 H11 C H sing 1.08 N N



WZL : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WZL 8qv9 Open in New Window Bound ligand 1 1