Chemical Components in the PDB

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ISF : Summary

Code

ISF

One-letter code

X

Molecule name

P-(2'-IODO-5'-THENOYL)HYDROTROPIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{4-[(5-iodothiophen-2-yl)carbonyl]phenyl}propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[4-(5-iodothiophen-2-yl)carbonylphenyl]propanoic acid

Formula

C14 H11 I O3 S

Formal charge

0

Molecular weight

386.205 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(cc1)C(C(=O)O)C)c2sc(I)cc2
SMILES CACTVS 3.341 C[CH](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O
Canonical SMILES CACTVS 3.341 C[C@H](C(O)=O)c1ccc(cc1)C(=O)c2sc(I)cc2
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccc(cc1)C(=O)c2ccc(s2)I)C(=O)O

IUPAC InChI

InChI=1S/C14H11IO3S/c1-8(14(17)18)9-2-4-10(5-3-9)13(16)11-6-7-12(15)19-11/h2-8H,1H3,(H,17,18)/t8-/m0/s1

IUPAC InChI key

UIZPHGUBGPJBAR-QMMMGPOBSA-N
ISF

wwPDB Information

Atom count

30 (19 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



ISF : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S1 S S1 N Y N 0 -0.263 0.066 0.988
2 C2 C C2 N Y N 0 -1.991 0.097 0.545
3 C3 C C3 N Y N 0 -2.606 0.073 1.791
4 C4 C C4 N Y N 0 -1.788 0.027 2.889
5 C5 C C5 N Y N 0 -0.438 0.019 2.713
6 I1 I I1 N N N 0 1.064 -0.036 4.171
7 C6 C C6 N N N 0 -2.602 0.141 -0.783
8 O7 O O7 N N N 0 -3.804 0.297 -0.896
9 C8 C C8 N Y N 0 -1.759 -0.004 -1.989
10 C9 C C9 N Y N 0 -2.306 0.204 -3.256
11 C10 C C10 N Y N 0 -1.514 0.067 -4.377
12 C11 C C11 N Y N 0 -0.179 -0.276 -4.248
13 C12 C C12 N Y N 0 0.367 -0.49 -2.995
14 C13 C C13 N Y N 0 -0.412 -0.351 -1.866
15 C14 C C14 S N N 0 0.679 -0.423 -5.477
16 C15 C C15 N N N 0 1.23 -1.849 -5.546
17 C16 C C16 N N N 0 1.823 0.554 -5.41
18 O17 O O17 N N N 0 1.93 1.296 -4.462
19 O18 O O18 N N N 0 2.724 0.603 -6.405
20 H3 H H3 N N N 0 -3.682 0.082 1.889
21 H4 H H4 N N N 0 -2.209 0.003 3.884
22 H9 H H9 N N N 0 -3.347 0.473 -3.359
23 H10 H H10 N N N 0 -1.935 0.229 -5.358
24 H12 H H12 N N N 0 1.408 -0.759 -2.901
25 H13 H H13 N N N 0 0.016 -0.515 -0.888
26 H14 H H14 N N N 0 0.08 -0.222 -6.365
27 H151 H 1H15 N N N 0 1.829 -2.05 -4.657
28 H152 H 2H15 N N N 0 0.403 -2.557 -5.594
29 H153 H 3H15 N N N 0 1.852 -1.955 -6.435
30 HO8 H HO8 N N N 0 3.458 1.231 -6.362



ISF : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 S1 C2 S C sing 1.78 N Y
2 S1 C5 S C sing 1.73 N Y
3 C2 C3 C C doub 1.39 N Y
4 C2 C6 C C sing 1.46 N N
5 C3 C4 C C sing 1.37 N Y
6 C3 H3 C H sing 1.08 N N
7 C4 C5 C C doub 1.36 N Y
8 C4 H4 C H sing 1.08 N N
9 C5 I1 C I sing 2.09 N N
10 C6 O7 C O doub 1.22 N N
11 C6 C8 C C sing 1.48 N N
12 C8 C9 C C doub 1.4 N Y
13 C8 C13 C C sing 1.4 N Y
14 C9 C10 C C sing 1.38 N Y
15 C9 H9 C H sing 1.08 N N
16 C10 C11 C C doub 1.38 N Y
17 C10 H10 C H sing 1.08 N N
18 C11 C12 C C sing 1.38 N Y
19 C11 C14 C C sing 1.51 N N
20 C12 C13 C C doub 1.38 N Y
21 C12 H12 C H sing 1.08 N N
22 C13 H13 C H sing 1.08 N N
23 C14 C15 C C sing 1.53 N N
24 C14 C16 C C sing 1.51 N N
25 C14 H14 C H sing 1.09 N N
26 C15 H151 C H sing 1.09 N N
27 C15 H152 C H sing 1.09 N N
28 C15 H153 C H sing 1.09 N N
29 C16 O17 C O doub 1.21 N N
30 C16 O18 C O sing 1.34 N N
31 O18 HO8 O H sing 0.97 N N



ISF : Used in PDB Entries

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