Chemical Components in the PDB

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SC2 : Summary

Code

SC2

One-letter code

X

Molecule name

N-ACETYL-L-CYSTEINE

Synonyms

(2R)-2-acetamido-3-sulfanyl-propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 N-acetyl-L-cysteine
OpenEye OEToolkits 1.7.0 (2R)-2-acetamido-3-sulfanyl-propanoic acid

Formula

C5 H9 N O3 S

Formal charge

0

Molecular weight

163.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)O)CS)C
SMILES CACTVS 3.370 CC(=O)N[CH](CS)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 CC(=O)NC(CS)C(=O)O
Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](CS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(=O)N[C@@H](CS)C(=O)O

IUPAC InChI

InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1

IUPAC InChI key

PWKSKIMOESPYIA-BYPYZUCNSA-N

Has sub-components

ACE , CYS
SC2

wwPDB Information

Atom count

19 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned



SC2 : Atoms of Molecule

Total Number of Atoms: 19
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 0.105 -1.772 -0.087
2 CA C CA R N N 0 -0.35 -0.369 0.219
3 CB C CB N N N 0 -1.782 -0.176 -0.284
4 CM C CM N N N 0 2.594 1.956 -0.543
5 CT C CT N N N 0 1.684 0.971 0.144
6 H2 H H2 N N Y 0 0.294 0.948 -1.317
7 HA H HA N N N 0 -0.318 -0.203 1.296
8 HBC1 H HBC1 N N N 0 -1.814 -0.342 -1.361
9 HBC2 H HBC2 N N N 0 -2.441 -0.888 0.213
10 HMC1 H HMC1 N N N 0 2.161 2.244 -1.501
11 HMC2 H HMC2 N N N 0 2.712 2.839 0.083
12 HMC3 H HMC3 N N N 0 3.568 1.495 -0.71
13 HSG H HSG N N N 0 -3.583 1.538 -0.405
14 HXT H HXT N N Y 0 -0.234 -3.701 0.195
15 N N N N N N 0 0.535 0.589 -0.449
16 O O O N N N 0 1.067 -1.954 -0.794
17 OT O OT N N N 0 1.985 0.522 1.229
18 OXT O OXT N N Y 0 -0.561 -2.82 0.423
19 SG S SG N N N 0 -2.331 1.513 0.085



SC2 : Chemical Bonds

Total Number of Bonds: 18
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C OXT C O sing 1.34 N N
2 C O C O doub 1.21 N N
3 C CA C C sing 1.51 N N
4 CB CA C C sing 1.53 N N
5 CB SG C S sing 1.81 N N
6 CB HBC1 C H sing 1.09 N N
7 CB HBC2 C H sing 1.09 N N
8 CT N C N sing 1.35 N N
9 CT OT C O doub 1.21 N N
10 CT CM C C sing 1.51 N N
11 CA N C N sing 1.47 N N
12 CA HA C H sing 1.09 N N
13 N H2 N H sing 0.97 N N
14 OXT HXT O H sing 0.97 N N
15 CM HMC1 C H sing 1.09 N N
16 CM HMC2 C H sing 1.09 N N
17 CM HMC3 C H sing 1.09 N N
18 SG HSG S H sing 1.34 N N



SC2 : Used in PDB Entries

Total Number of PDB Entries: 7
Ligand Code PDB Entry ID Type Total Distinct
SC2 207l Open in New Window Bound ligand 1 1
SC2 2j1g Open in New Window Bound ligand 1 1
SC2 2j2p Open in New Window Bound ligand 13 1
SC2 2j58 Open in New Window Polymer component 8 1
SC2 5hpm Open in New Window Polymer component 2 1
SC2 5icx Open in New Window Polymer component 2 1
SC2 5nn4 Open in New Window Bound ligand 2 1