Chemical Components in the PDB

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2BG : Summary

Code

2BG

One-letter code

X

Molecule name

1-(1,3-benzothiazol-2-yl)methanamine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-(1,3-benzothiazol-2-yl)methanamine
OpenEye OEToolkits 1.7.6 1,3-benzothiazol-2-ylmethanamine

Formula

C8 H8 N2 S

Formal charge

0

Molecular weight

164.228 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c2ccccc2sc1CN
SMILES CACTVS 3.385 NCc1sc2ccccc2n1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN
Canonical SMILES CACTVS 3.385 NCc1sc2ccccc2n1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)nc(s2)CN

IUPAC InChI

InChI=1S/C8H8N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2

IUPAC InChI key

VLBUERZRFSORRZ-UHFFFAOYSA-N
2BG

wwPDB Information

Atom count

19 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-18

Last modified at

2014-02-28

Status

Released

Obsoleted

Not Assigned



2BG : Atoms of Molecule

Total Number of Atoms: 19
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAB C CAB N Y N 0 -3.057 -0.974 -0.119
2 CAC C CAC N Y N 0 -3.195 0.404 -0.222
3 CAD C CAD N Y N 0 -1.83 -1.541 0.043
4 CAE C CAE N Y N 0 -2.084 1.215 -0.161
5 CAF C CAF N N N 0 2.971 -0.399 0.466
6 CAI C CAI N Y N 0 1.492 -0.163 0.298
7 CAJ C CAJ N Y N 0 -0.675 -0.736 0.111
8 CAK C CAK N Y N 0 -0.821 0.652 0.0070
9 H1 H H1 N N N 0 -1.741 -2.614 0.121
10 H2 H H2 N N N 0 -3.934 -1.603 -0.169
11 H3 H H3 N N N 0 -4.175 0.84 -0.352
12 H4 H H4 N N N 0 -2.192 2.286 -0.242
13 H5 H H5 N N N 0 3.42 0.454 0.975
14 H6 H H6 N N N 0 3.131 -1.3 1.058
15 H7 H H7 N N N 0 3.405 0.232 -1.446
16 H8 H H8 N N N 0 4.587 -0.723 -0.769
17 NAA N NAA N N N 0 3.594 -0.564 -0.855
18 NAG N NAG N Y N 0 0.614 -1.093 0.267
19 SAH S SAH N Y N 0 0.779 1.378 0.125



2BG : 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 CAE CAC C C doub 1.38 N Y
2 CAE CAK C C sing 1.39 N Y
3 CAC CAB C C sing 1.39 N Y
4 SAH CAK S C sing 1.76 N Y
5 SAH CAI S C sing 1.71 N Y
6 CAK CAJ C C doub 1.4 N Y
7 CAB CAD C C doub 1.36 N Y
8 CAJ CAD C C sing 1.41 N Y
9 CAJ NAG C N sing 1.35 N Y
10 CAI NAG C N doub 1.28 N Y
11 CAI CAF C C sing 1.51 N N
12 CAF NAA C N sing 1.47 N N
13 CAD H1 C H sing 1.08 N N
14 CAB H2 C H sing 1.08 N N
15 CAC H3 C H sing 1.08 N N
16 CAE H4 C H sing 1.08 N N
17 CAF H5 C H sing 1.09 N N
18 CAF H6 C H sing 1.09 N N
19 NAA H7 N H sing 1.01 N N
20 NAA H8 N H sing 1.01 N N



2BG : Used in PDB Entries

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