Chemical Components in the PDB

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0OB : Summary

Code

0OB

One-letter code

X

Molecule name

3-(1-benzothiophen-2-yl)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(1-benzothiophen-2-yl)propanoic acid
OpenEye OEToolkits 1.7.6 3-(1-benzothiophen-2-yl)propanoic acid

Formula

C11 H10 O2 S

Formal charge

0

Molecular weight

206.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CCc2sc1ccccc1c2
SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CCc1sc2ccccc2c1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(s2)CCC(=O)O

IUPAC InChI

InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)

IUPAC InChI key

KWKJBEPHOXIJJN-UHFFFAOYSA-N
0OB

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-03-30

Last modified at

2012-10-05

Status

Released

Obsoleted

Not Assigned



0OB : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAG C CAG N Y N 0 -4.194 -1.195 -0.223
2 CAH C CAH N Y N 0 -4.423 0.156 -0.449
3 CAI C CAI N Y N 0 -2.947 -1.643 0.09
4 CAJ C CAJ N Y N 0 -3.388 1.056 -0.366
5 CAK C CAK N Y N 0 -0.468 -1.006 0.486
6 CAM C CAM N N N 0 2.562 -0.176 -0.519
7 CAN C CAN N N N 0 1.788 0.029 0.784
8 CAU C CAU N N N 0 4.04 -0.206 -0.226
9 CAW C CAW N Y N 0 0.31 0.058 0.491
10 CAX C CAX N Y N 0 -1.864 -0.742 0.176
11 CAY C CAY N Y N 0 -2.097 0.616 -0.055
12 H1 H H1 N N Y 0 5.858 -0.379 -0.989
13 H10 H H10 N N N 0 -2.785 -2.696 0.268
14 H2 H H2 N N N 0 2.345 0.643 -1.204
15 H3 H H3 N N N 0 2.263 -1.12 -0.975
16 H4 H H4 N N N 0 2.006 -0.791 1.469
17 H5 H H5 N N N 0 2.087 0.972 1.24
18 H6 H H6 N N N 0 -0.097 -1.998 0.696
19 H7 H H7 N N N 0 -3.571 2.105 -0.543
20 H8 H H8 N N N 0 -5.418 0.5 -0.689
21 H9 H H9 N N N 0 -5.013 -1.896 -0.29
22 O1 O O1 N N Y 0 4.92 -0.371 -1.226
23 OAC O OAC N N N 0 4.434 -0.077 0.909
24 SAS S SAS N Y N 0 -0.594 1.514 0.119



0OB : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAM CAN C C sing 1.53 N N
2 CAM CAU C C sing 1.51 N N
3 CAN CAW C C sing 1.51 N N
4 CAU OAC C O doub 1.21 N N
5 CAW CAK C C doub 1.32 N Y
6 CAW SAS C S sing 1.75 N Y
7 CAK CAX C C sing 1.45 N Y
8 SAS CAY S C sing 1.76 N Y
9 CAX CAY C C doub 1.4 N Y
10 CAX CAI C C sing 1.41 N Y
11 CAY CAJ C C sing 1.4 N Y
12 CAI CAG C C doub 1.36 N Y
13 CAJ CAH C C doub 1.37 N Y
14 CAG CAH C C sing 1.39 N Y
15 CAM H2 C H sing 1.09 N N
16 CAM H3 C H sing 1.09 N N
17 CAN H4 C H sing 1.09 N N
18 CAN H5 C H sing 1.09 N N
19 CAK H6 C H sing 1.08 N N
20 CAJ H7 C H sing 1.08 N N
21 CAH H8 C H sing 1.08 N N
22 CAG H9 C H sing 1.08 N N
23 CAI H10 C H sing 1.08 N N
24 CAU O1 C O sing 1.34 N N
25 O1 H1 O H sing 0.97 N N



0OB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0OB 4e9d Open in New Window Polymer component 1 1