Chemical Components in the PDB

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0QL : Summary

Code

0QL

One-letter code

C

Molecule name

3-[(2-aminoethyl)disulfanyl]-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[(2-aminoethyl)disulfanyl]-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-(2-azanylethyldisulfanyl)propanoic acid

Formula

C5 H12 N2 O2 S2

Formal charge

0

Molecular weight

196.291 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CSSCCN
SMILES CACTVS 3.370 NCCSSC[CH](N)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 C(CSSCC(C(=O)O)N)N
Canonical SMILES CACTVS 3.370 NCCSSC[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C(CSSC[C@@H](C(=O)O)N)N

IUPAC InChI

InChI=1S/C5H12N2O2S2/c6-1-2-10-11-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

IUPAC InChI key

WYQFVGPQTGCDJH-BYPYZUCNSA-N
0QL

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2012-04-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



0QL : Atoms of Molecule

Total Number of Atoms: 23
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 1.379 -0.752 -1.245
2 CA C CA R N N 0 1.94 0.281 -0.363
3 CB C CB N N N 0 0.873 0.732 0.637
4 SG S SG N N N 0 -0.55 1.409 -0.261
5 SD S SD N N N 0 -1.373 -0.249 -1.141
6 C1 C C1 N N N 0 -2.44 -0.917 0.165
7 C2 C C2 N N N 0 -3.634 0.016 0.375
8 N3 N N3 N N N 0 -4.498 -0.525 1.432
9 C C C N N N 0 3.122 -0.282 0.382
10 O O O N N N 0 3.254 -1.478 0.491
11 OXT O OXT N N Y 0 4.029 0.546 0.926
12 H1 H H1 N N N 0 2.043 -1.02 -1.956
13 H2 H H2 N N Y 0 1.075 -1.554 -0.714
14 H4 H H4 N N N 0 2.26 1.135 -0.961
15 H5 H H5 N N N 0 0.553 -0.122 1.235
16 H6 H H6 N N N 0 1.289 1.498 1.291
17 H7 H H7 N N N 0 -2.797 -1.905 -0.128
18 H8 H H8 N N N 0 -1.873 -0.996 1.092
19 H9 H H9 N N N 0 -3.277 1.003 0.667
20 H10 H H10 N N N 0 -4.201 0.095 -0.553
21 H11 H H11 N N N 0 -3.979 -0.669 2.285
22 H12 H H12 N N N 0 -5.295 0.073 1.59
23 HXT H HXT N N Y 0 4.77 0.138 1.394



0QL : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 SD C S sing 1.81 N N
2 C1 C2 C C sing 1.53 N N
3 SD SG S S sing 2.05 N N
4 N3 C2 N C sing 1.47 N N
5 SG CB S C sing 1.81 N N
6 N CA N C sing 1.47 N N
7 CA CB C C sing 1.53 N N
8 CA C C C sing 1.51 N N
9 C O C O doub 1.21 N N
10 C OXT C O sing 1.34 N N
11 N H1 N H sing 1.01 N N
12 N H2 N H sing 1.01 N N
13 CA H4 C H sing 1.09 N N
14 CB H5 C H sing 1.09 N N
15 CB H6 C H sing 1.09 N N
16 C1 H7 C H sing 1.09 N N
17 C1 H8 C H sing 1.09 N N
18 C2 H9 C H sing 1.09 N N
19 C2 H10 C H sing 1.09 N N
20 N3 H11 N H sing 1.01 N N
21 N3 H12 N H sing 1.01 N N
22 OXT HXT O H sing 0.97 N N



0QL : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
0QL 4elc Open in New Window Polymer component 1 1
0QL 4kuf Open in New Window Polymer component 1 1