Chemical Components in the PDB

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3AB : Summary

Code

3AB

One-letter code

X

Molecule name

3-aminobenzamide

Systematic names

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

Formula

C7 H8 N2 O

Formal charge

0

Molecular weight

136.151 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1cc(N)ccc1)N
SMILES CACTVS 3.341 NC(=O)c1cccc(N)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cccc(N)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)N)C(=O)N

IUPAC InChI

InChI=1S/C7H8N2O/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H2,9,10)

IUPAC InChI key

GSCPDZHWVNUUFI-UHFFFAOYSA-N
3AB

wwPDB Information

Atom count

18 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-03-24

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



3AB : Atoms of Molecule

Total Number of Atoms: 18
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N3 N N3 N N N 0 2.83 -1.394 -0.002
2 C3 C C3 N Y N 0 1.806 -0.443 -0.002
3 C2 C C2 N Y N 0 0.481 -0.852 0.002
4 C4 C C4 N Y N 0 2.115 0.912 0.001
5 C5 C C5 N Y N 0 1.105 1.856 0.002
6 C6 C C6 N Y N 0 -0.216 1.459 0.0
7 C1 C C1 N Y N 0 -0.538 0.101 0.002
8 C1' C C1' N N N 0 -1.953 -0.327 0.0
9 O1' O O1' N N N 0 -2.231 -1.51 0.002
10 N1' N N1' N N N 0 -2.936 0.596 -0.004
11 HN3 H HN3 N N N 0 2.614 -2.339 0.0
12 HN3A H HN3A N N N 0 3.757 -1.108 -0.009
13 H2 H H2 N N N 0 0.238 -1.905 0.004
14 H4 H H4 N N N 0 3.148 1.228 0.002
15 H5 H H5 N N N 0 1.352 2.907 0.004
16 H6 H H6 N N N 0 -1.002 2.2 0.001
17 HN1' H HN1' N N N 0 -2.714 1.54 -0.005
18 HN1A H HN1A N N N 0 -3.864 0.315 -0.005



3AB : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 N3 C N sing 1.4 N N
2 N3 HN3 N H sing 0.97 N N
3 N3 HN3A N H sing 0.97 N N
4 C4 C3 C C doub 1.39 N Y
5 C2 C3 C C sing 1.39 N Y
6 C1 C2 C C doub 1.4 N Y
7 C2 H2 C H sing 1.08 N N
8 C5 C4 C C sing 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C6 C5 C C doub 1.38 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 C1 C C sing 1.4 N Y
13 C6 H6 C H sing 1.08 N N
14 C1' C1 C C sing 1.48 N N
15 O1' C1' O C doub 1.22 N N
16 C1' N1' C N sing 1.35 N N
17 N1' HN1' N H sing 0.97 N N
18 N1' HN1A N H sing 0.97 N N



3AB : Used in PDB Entries

Total Number of PDB Entries: 13
Ligand Code PDB Entry ID Type Total Distinct
3AB 3goy Open in New Window Bound ligand 4 1
3AB 3hkv Open in New Window Bound ligand 2 1
3AB 3kcz Open in New Window Bound ligand 2 1
3AB 3se2 Open in New Window Bound ligand 2 1
3AB 4f0d Open in New Window Bound ligand 1 1
3AB 4pml Open in New Window Bound ligand 4 1
3AB 4tkf Open in New Window Bound ligand 2 1
3AB 5n3q Open in New Window Bound ligand 2 1
3AB 6fxi Open in New Window Bound ligand 2 1
3AB 6yiu Open in New Window Bound ligand 1 1
3AB 7f41 Open in New Window Bound ligand 1 1
3AB 8akf Open in New Window Bound ligand 2 1
3AB 8g6x Open in New Window Bound ligand 1 1