Chemical Components in the PDB

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4GJ : Summary

Code

4GJ

One-letter code

C

Molecule name

3-(pyridin-4-yldisulfanyl)-L-alanine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-4-yldisulfanyl)-L-alanine
OpenEye OEToolkits 1.7.6 (2R)-2-azanyl-3-(pyridin-4-yldisulfanyl)propanoic acid

Formula

C8 H10 N2 O2 S2

Formal charge

0

Molecular weight

230.307 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1ccc(SSCC(N)C(O)=O)cc1
SMILES CACTVS 3.385 N[CH](CSSc1ccncc1)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cnccc1SSCC(C(=O)O)N
Canonical SMILES CACTVS 3.385 N[C@@H](CSSc1ccncc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cnccc1SSC[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1

IUPAC InChI key

KKZLPOFNAGBKFL-ZETCQYMHSA-N
4GJ

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2015-03-17

Last modified at

2015-07-10

Status

Released

Obsoleted

Not Assigned



4GJ : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N5 N N5 N Y N 0 -4.105 1.49 -0.262
2 C1 C C1 N Y N 0 -3.072 -0.023 1.206
3 C2 C C2 N Y N 0 -2.082 -0.276 0.256
4 C3 C C3 N Y N 0 -2.151 0.396 -0.966
5 C4 C C4 N Y N 0 -3.187 1.278 -1.187
6 C6 C C6 N Y N 0 -4.075 0.874 0.905
7 S2 S S2 N N N 0 -0.778 -1.413 0.589
8 N N N N N N 0 2.0 -0.64 1.403
9 CA C CA R N N 0 2.558 -0.335 0.079
10 C C C N N N 0 3.537 0.805 0.196
11 O O O N N N 0 3.495 1.541 1.153
12 CB C CB N N N 0 1.426 0.061 -0.872
13 SG S SG N N N 0 0.331 -1.361 -1.134
14 H1 H H1 N N N 0 -3.054 -0.524 2.162
15 H3 H H3 N N Y 0 -1.403 0.227 -1.727
16 H4 H H4 N N N 0 -3.249 1.803 -2.129
17 H6 H H6 N N N 0 -4.845 1.076 1.635
18 H H H N N N 0 1.41 0.111 1.729
19 H2 H H2 N N Y 0 1.498 -1.515 1.392
20 HA H HA N N N 0 3.069 -1.215 -0.312
21 HB2 H HB2 N N N 0 0.857 0.882 -0.437
22 HB3 H HB3 N N N 0 1.847 0.376 -1.827
23 OXT O OXT N N Y 0 4.456 1.001 -0.763
24 HXT H HXT N N Y 0 5.063 1.745 -0.643



4GJ : Chemical Bonds

Total Number of Bonds: 24
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C3 C C doub 1.38 N Y
2 C4 N5 C N sing 1.32 N Y
3 C3 C2 C C sing 1.4 N Y
4 N5 C6 N C doub 1.32 N Y
5 C2 S2 C S sing 1.76 N N
6 C2 C1 C C doub 1.4 N Y
7 S2 SG S S sing 2.05 N N
8 C6 C1 C C sing 1.38 N Y
9 O C O C doub 1.21 N N
10 C CA C C sing 1.51 N N
11 SG CB S C sing 1.81 N N
12 CB CA C C sing 1.53 N N
13 CA N C N sing 1.47 N N
14 C1 H1 C H sing 1.08 N N
15 C3 H3 C H sing 1.08 N N
16 C4 H4 C H sing 1.08 N N
17 C6 H6 C H sing 1.08 N N
18 N H N H sing 1.01 N N
19 N H2 N H sing 1.01 N N
20 CA HA C H sing 1.09 N N
21 CB HB2 C H sing 1.09 N N
22 CB HB3 C H sing 1.09 N N
23 C OXT C O sing 1.34 N N
24 OXT HXT O H sing 0.97 N N



4GJ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4GJ 4yt9 Open in New Window Polymer component 3 3