Chemical Components in the PDB

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0TD : Summary

Code

0TD

One-letter code

D

Molecule name

(3S)-3-(methylsulfanyl)-L-aspartic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-3-(methylsulfanyl)-L-aspartic acid
OpenEye OEToolkits 1.7.6 (2R,3S)-2-azanyl-3-methylsulfanyl-butanedioic acid

Formula

C5 H9 N O4 S

Formal charge

0

Molecular weight

179.194 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)C(SC)C(=O)O
SMILES CACTVS 3.370 CS[CH]([CH](N)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 CSC(C(C(=O)O)N)C(=O)O
Canonical SMILES CACTVS 3.370 CS[C@@H]([C@H](N)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CS[C@@H]([C@@H](C(=O)O)N)C(=O)O

IUPAC InChI

InChI=1S/C5H9NO4S/c1-11-3(5(9)10)2(6)4(7)8/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1

IUPAC InChI key

AOSGDBLMPHPJQU-HRFVKAFMSA-N
0TD

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

ASP

Defined at

2012-02-22

Last modified at

2012-11-09

Status

Released

Obsoleted

Not Assigned



0TD : 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 C C C N N N 0 -2.093 0.202 0.093
2 CA C CA R N N 0 -0.816 0.756 -0.485
3 CB C CB S N N 0 0.38 0.172 0.269
4 CG C CG N N N 0 0.447 -1.315 0.032
5 CSB C CSB N N N 0 3.174 0.254 0.771
6 H1 H H1 N N N 0 -0.875 2.494 0.617
7 H2 H H2 N N Y 0 0.0040 2.619 -0.79
8 H3 H H3 N N N 0 2.944 0.518 1.804
9 H4 H H4 N N N 0 -0.748 0.486 -1.539
10 H5 H H5 N N N 0 3.188 -0.831 0.669
11 H6 H H6 N N N 0 0.267 0.365 1.336
12 H7 H H7 N N N 0 0.431 -2.759 -1.321
13 H8 H H8 N N N 0 4.15 0.657 0.501
14 H9 H H9 N N N 0 -3.337 -1.336 0.139
15 N N N N N N 0 -0.812 2.218 -0.352
16 O O O N N N 0 -2.739 0.862 0.873
17 OD1 O OD1 N N N 0 0.557 -2.072 0.967
18 OD2 O OD2 N N N 0 0.384 -1.798 -1.219
19 OXT O OXT N N Y 0 -2.513 -1.024 -0.258
20 SB S SB N N N 0 1.908 0.948 -0.327



0TD : Chemical Bonds

Total Number of Bonds: 19
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.21 N N
2 CSB SB C S sing 1.81 N N
3 C CA C C sing 1.51 N N
4 CA N C N sing 1.47 N N
5 CA CB C C sing 1.53 N N
6 SB CB S C sing 1.81 N N
7 CB CG C C sing 1.51 N N
8 CG OD1 C O doub 1.21 N N
9 CG OD2 C O sing 1.34 N N
10 N H1 N H sing 1.01 N N
11 N H2 N H sing 1.01 N N
12 CA H4 C H sing 1.09 N N
13 CB H6 C H sing 1.09 N N
14 OD2 H7 O H sing 0.97 N N
15 C OXT C O sing 1.34 N N
16 CSB H3 C H sing 1.09 N N
17 CSB H5 C H sing 1.09 N N
18 CSB H8 C H sing 1.09 N N
19 OXT H9 O H sing 0.97 N N



0TD : Used in PDB Entries

Total Number of PDB Entries: 34
Ligand Code PDB Entry ID Type Total Distinct
0TD 4dr1 Open in New Window Polymer component 1 1
0TD 4dr2 Open in New Window Polymer component 1 1
0TD 4dr3 Open in New Window Polymer component 1 1
0TD 4dr4 Open in New Window Polymer component 1 1
0TD 4dr5 Open in New Window Polymer component 1 1
0TD 4dr6 Open in New Window Polymer component 1 1
0TD 4dr7 Open in New Window Polymer component 1 1
0TD 4duy Open in New Window Polymer component 1 1
0TD 4duz Open in New Window Polymer component 1 1
0TD 4dv0 Open in New Window Polymer component 1 1
0TD 4dv1 Open in New Window Polymer component 1 1
0TD 4dv2 Open in New Window Polymer component 1 1
0TD 4dv3 Open in New Window Polymer component 1 1
0TD 4dv4 Open in New Window Polymer component 1 1
0TD 4dv5 Open in New Window Polymer component 1 1
0TD 4dv6 Open in New Window Polymer component 1 1
0TD 4dv7 Open in New Window Polymer component 1 1
0TD 4ji0 Open in New Window Polymer component 1 1
0TD 4ji1 Open in New Window Polymer component 1 1
0TD 4ji4 Open in New Window Polymer component 1 1
0TD 4ji5 Open in New Window Polymer component 1 1
0TD 4ji6 Open in New Window Polymer component 1 1
0TD 4kvb Open in New Window Polymer component 1 1
0TD 4lf4 Open in New Window Polymer component 1 1
0TD 4lf5 Open in New Window Polymer component 1 1
0TD 4lf6 Open in New Window Polymer component 1 1
0TD 4lf7 Open in New Window Polymer component 1 1
0TD 4lf8 Open in New Window Polymer component 1 1
0TD 4lf9 Open in New Window Polymer component 1 1
0TD 4lfa Open in New Window Polymer component 1 1
0TD 4lfb Open in New Window Polymer component 1 1
0TD 4lfc Open in New Window Polymer component 1 1
0TD 4nxm Open in New Window Polymer component 1 1
0TD 4nxn Open in New Window Polymer component 1 1