Chemical Components in the PDB

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TIH : Summary

Code

TIH

One-letter code

A

Molecule name

BETA(2-THIENYL)ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 3-thiophen-2-yl-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-3-thiophen-2-yl-propanoic acid

Formula

C7 H9 N O2 S

Formal charge

0

Molecular weight

171.217 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)Cc1sccc1
SMILES CACTVS 3.341 N[CH](Cc1sccc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)CC(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](Cc1sccc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)C[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1

IUPAC InChI key

WTOFYLAWDLQMBZ-LURJTMIESA-N
TIH

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

ALA

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



TIH : 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 N N N N N N 0 1.408 0.924 1.154
2 CA C CA S N N 0 0.047 0.41 1.357
3 C C C N N N 0 -0.138 0.038 2.805
4 O O O N N N 0 0.805 -0.338 3.458
5 OXT O OXT N N Y 0 -1.352 0.125 3.37
6 CB C CB N N N 0 -0.166 -0.825 0.481
7 CG C CG N Y N 0 0.019 -0.453 -0.967
8 CD C CD N Y N 0 1.151 -0.466 -1.713
9 CE1 C CE1 N Y N 0 1.084 -0.082 -3.039
10 CE2 C CE2 N Y N 0 -0.109 0.305 -3.551
11 SD S SD N Y N 0 -1.191 0.126 -2.143
12 H H 1HN N N N 0 1.522 1.062 0.161
13 H2 H 2HN N N Y 0 2.04 0.183 1.418
14 HA H HA N N N 0 -0.675 1.179 1.083
15 HXT H HXT N N Y 0 -1.472 -0.113 4.299
16 HB2 H 1HB N N N 0 0.556 -1.594 0.754
17 HB3 H 2HB N N N 0 -1.176 -1.206 0.631
18 HD H HD N N N 0 2.089 -0.779 -1.28
19 HE1 H HE1 N N N 0 1.969 -0.088 -3.657
20 HE2 H HE2 N N N 0 -0.344 0.636 -4.552



TIH : 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 N CA N C sing 1.47 N N
2 N H N H sing 1.01 N N
3 N H2 N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA CB C C sing 1.53 N N
6 CA HA C H sing 1.09 N N
7 C O C O doub 1.21 N N
8 C OXT C O sing 1.34 N N
9 OXT HXT O H sing 0.97 N N
10 CB CG C C sing 1.51 N N
11 CB HB2 C H sing 1.09 N N
12 CB HB3 C H sing 1.09 N N
13 CG CD C C doub 1.36 N Y
14 CG SD C S sing 1.78 N Y
15 CD CE1 C C sing 1.38 N Y
16 CD HD C H sing 1.08 N N
17 CE1 CE2 C C doub 1.35 N Y
18 CE1 HE1 C H sing 1.08 N N
19 CE2 SD C S sing 1.78 N Y
20 CE2 HE2 C H sing 1.08 N N



TIH : Used in PDB Entries

Total Number of PDB Entries: 9
Ligand Code PDB Entry ID Type Total Distinct
TIH 1bdk Open in New Window Polymer component 1 1
TIH 1eoj Open in New Window Polymer component 1 1
TIH 1kw0 Open in New Window Bound ligand 1 1
TIH 1mmk Open in New Window Bound ligand 1 1
TIH 4oz6 Open in New Window Polymer component 1 1
TIH 4trw Open in New Window Polymer component 3 1
TIH 4try Open in New Window Polymer component 3 1
TIH 4trz Open in New Window Polymer component 3 1
TIH 5lht Open in New Window Bound ligand 1 1