Chemical Components in the PDB

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MSA : Summary

Code

MSA

One-letter code

G

Molecule name

(2-S-METHYL) SARCOSINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R)-(methylamino)(methylsulfanyl)ethanoic acid
OpenEye OEToolkits 1.5.0 (2R)-2-methylamino-2-methylsulfanyl-ethanoic acid

Formula

C4 H9 N O2 S

Formal charge

0

Molecular weight

135.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(SC)NC
SMILES CACTVS 3.341 CN[CH](SC)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CNC(C(=O)O)SC
Canonical SMILES CACTVS 3.341 CN[C@H](SC)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN[C@@H](C(=O)O)SC

IUPAC InChI

InChI=1S/C4H9NO2S/c1-5-3(8-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m1/s1

IUPAC InChI key

MOIPICHFNZESGC-GSVOUGTGSA-N
MSA

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

HETAIN

Is modified

Yes

Standard parent

GLY

Defined at

1999-07-08

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



MSA : Atoms of Molecule

Total Number of Atoms: 17
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 -1.297 0.689 0.289
2 CA C CA R N N 0 -0.24 -0.272 -0.05
3 C C C N N N 0 0.075 -0.171 -1.52
4 O O O N N N 0 -0.065 -1.134 -2.236
5 OXT O OXT N N Y 0 0.514 0.988 -2.034
6 CN C CN N N N 0 -2.273 -0.03 1.118
7 SB S SB N N N 0 1.249 0.099 0.915
8 CG C CG N N N 0 0.654 -0.309 2.579
9 H H HN N N Y 0 -1.766 0.923 -0.573
10 HA H HA N N N 0 -0.58 -1.281 0.179
11 HXT H HXT N N Y 0 0.717 1.053 -2.978
12 HG3 H 3HG N N N 0 0.261 -1.325 2.585
13 HN1 H 1HN N N N 0 -3.032 0.665 1.474
14 HN2 H 2HN N N N 0 -2.747 -0.812 0.525
15 HN3 H 3HN N N N 0 -1.763 -0.48 1.971
16 HG1 H 1HG N N N 0 1.479 -0.234 3.288
17 HG2 H 2HG N N N 0 -0.133 0.387 2.865



MSA : Chemical Bonds

Total Number of Bonds: 16
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 CN N C sing 1.47 N N
3 N H N H sing 1.01 N N
4 CA C C C sing 1.51 N N
5 CA SB C S sing 1.81 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 CN HN1 C H sing 1.09 N N
11 CN HN2 C H sing 1.09 N N
12 CN HN3 C H sing 1.09 N N
13 SB CG S C sing 1.81 N N
14 CG HG1 C H sing 1.09 N N
15 CG HG2 C H sing 1.09 N N
16 CG HG3 C H sing 1.09 N N



MSA : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
MSA 1cwj Open in New Window Polymer component 1 1
MSA 1cwk Open in New Window Polymer component 1 1