Chemical Components in the PDB

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2NZ : Summary

Code

2NZ

One-letter code

X

Molecule name

1-(1H-benzimidazol-1-yl)propan-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1H-benzimidazol-1-yl)propan-2-one
OpenEye OEToolkits 1.7.6 1-(benzimidazol-1-yl)propan-2-one

Formula

C10 H10 N2 O

Formal charge

0

Molecular weight

174.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C)Cn1c2ccccc2nc1
SMILES CACTVS 3.385 CC(=O)Cn1cnc2ccccc12
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Cn1cnc2c1cccc2
Canonical SMILES CACTVS 3.385 CC(=O)Cn1cnc2ccccc12
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Cn1cnc2c1cccc2

IUPAC InChI

InChI=1S/C10H10N2O/c1-8(13)6-12-7-11-9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3

IUPAC InChI key

LKIVJBZMVMCCCL-UHFFFAOYSA-N
2NZ

wwPDB Information

Atom count

23 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-11

Last modified at

2013-12-20

Status

Released

Obsoleted

Not Assigned



2NZ : Atoms of Molecule

Total Number of Atoms: 23
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 3.987 -0.881 -0.013
2 C C C N N N 0 2.602 -0.323 -0.216
3 O O O N N N 0 2.122 -0.288 -1.324
4 CA C CA N N N 0 1.816 0.192 0.962
5 N N N N Y N 0 0.512 0.677 0.505
6 CAL C CAL N Y N 0 -0.623 -0.085 0.313
7 CAF C CAF N Y N 0 -0.919 -1.433 0.463
8 CAD C CAD N Y N 0 -2.19 -1.888 0.18
9 CAC C CAC N Y N 0 -3.172 -1.009 -0.253
10 CAE C CAE N Y N 0 -2.898 0.32 -0.406
11 CAK C CAK N Y N 0 -1.618 0.805 -0.125
12 NAI N NAI N Y N 0 -1.051 2.038 -0.177
13 CAG C CAG N Y N 0 0.193 1.963 0.196
14 H1 H H1 N N N 0 3.922 -1.952 0.179
15 H2 H H2 N N N 0 4.584 -0.708 -0.909
16 H3 H H3 N N N 0 4.457 -0.387 0.838
17 H4 H H4 N N N 0 1.672 -0.613 1.682
18 H5 H H5 N N N 0 2.363 1.008 1.434
19 H6 H H6 N N N 0 -0.159 -2.122 0.799
20 H7 H H7 N N N 0 -2.421 -2.937 0.295
21 H8 H H8 N N N 0 -4.163 -1.38 -0.471
22 H9 H H9 N N N 0 -3.67 0.996 -0.744
23 H10 H H10 N N N 0 0.874 2.799 0.248



2NZ : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAG NAI C N doub 1.3 N Y
2 CAG N C N sing 1.36 N Y
3 NAI CAK N C sing 1.36 N Y
4 O C O C doub 1.21 N N
5 C CAA C C sing 1.51 N N
6 C CA C C sing 1.51 N N
7 N CA N C sing 1.46 N N
8 N CAL N C sing 1.38 N Y
9 CAK CAL C C doub 1.4 N Y
10 CAK CAE C C sing 1.4 N Y
11 CAL CAF C C sing 1.39 N Y
12 CAE CAC C C doub 1.37 N Y
13 CAF CAD C C doub 1.38 N Y
14 CAC CAD C C sing 1.39 N Y
15 CAA H1 C H sing 1.09 N N
16 CAA H2 C H sing 1.09 N N
17 CAA H3 C H sing 1.09 N N
18 CA H4 C H sing 1.09 N N
19 CA H5 C H sing 1.09 N N
20 CAF H6 C H sing 1.08 N N
21 CAD H7 C H sing 1.08 N N
22 CAC H8 C H sing 1.08 N N
23 CAE H9 C H sing 1.08 N N
24 CAG H10 C H sing 1.08 N N



2NZ : Used in PDB Entries

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