Chemical Components in the PDB

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3MB : Summary

Code

3MB

One-letter code

X

Molecule name

3-METHOXYBENZAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-methoxybenzamide
OpenEye OEToolkits 1.5.0 3-methoxybenzamide

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(OC)ccc1)N
SMILES CACTVS 3.341 COc1cccc(c1)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)C(=O)N
Canonical SMILES CACTVS 3.341 COc1cccc(c1)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 COc1cccc(c1)C(=O)N

IUPAC InChI

InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)

IUPAC InChI key

VKPLPDIMEREJJF-UHFFFAOYSA-N
3MB

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



3MB : Atoms of Molecule

Total Number of Atoms: 20
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 0.4 0.0 -2.333
2 C1 C C1 N Y N 0 -0.103 0.0 -0.943
3 C2 C C2 N Y N 0 0.792 0.004 0.125
4 C3 C C3 N Y N 0 0.313 0.0 1.424
5 C4 C C4 N Y N 0 -1.055 0.0 1.66
6 C5 C C5 N Y N 0 -1.944 0.0 0.601
7 C6 C C6 N Y N 0 -1.477 0.0 -0.697
8 C7 C C7 N N N 0 0.394 0.0 3.661
9 H2 H H2 N N N 0 1.856 0.004 -0.058
10 H4 H H4 N N N 0 -1.426 0.0 2.674
11 H5 H H5 N N N 0 -3.007 0.0 0.791
12 H6 H H6 N N N 0 -2.174 0.0 -1.522
13 H71 H 1H7 N N N 0 1.052 0.0 4.531
14 H72 H 2H7 N N N 0 -0.233 0.89 3.681
15 H73 H 3H7 N N N 0 -0.234 -0.89 3.682
16 HN1 H 1HN N N N 0 -0.136 0.0 -4.277
17 HN2 H 2HN N N N 0 -1.421 0.0 -3.195
18 N N N N N N 0 -0.466 0.0 -3.365
19 O O O N N N 0 1.597 -0.001 -2.546
20 O3 O O3 N N N 0 1.182 0.0 2.469



3MB : Chemical Bonds

Total Number of Bonds: 20
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 O3 C O sing 1.36 N N
2 C3 C2 C C doub 1.38 N Y
3 C3 C4 C C sing 1.39 N Y
4 O3 C7 O C sing 1.43 N N
5 C7 H71 C H sing 1.09 N N
6 C7 H72 C H sing 1.09 N N
7 C7 H73 C H sing 1.09 N N
8 C2 C1 C C sing 1.39 N Y
9 C2 H2 C H sing 1.08 N N
10 C1 C C C sing 1.48 N N
11 C1 C6 C C doub 1.4 N Y
12 C O C O doub 1.22 N N
13 C N C N sing 1.35 N N
14 N HN1 N H sing 0.97 N N
15 N HN2 N H sing 0.97 N N
16 C6 C5 C C sing 1.38 N Y
17 C6 H6 C H sing 1.08 N N
18 C5 C4 C C doub 1.38 N Y
19 C5 H5 C H sing 1.08 N N
20 C4 H4 C H sing 1.08 N N



3MB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3MB 3pax Open in New Window Bound ligand 1 1