Chemical Components in the PDB

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SKG : Summary

Code

SKG

One-letter code

X

Molecule name

4-methylisoleucine

Synonyms

2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{S},3~{S})-2-azanyl-3,4-dimethyl-pentanoic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.199 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](C)[CH](N)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C)C(C(=O)O)N
Canonical SMILES CACTVS 3.385 CC(C)[C@H](C)[C@H](N)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](C(=O)O)N)C(C)C

IUPAC InChI

InChI=1S/C7H15NO2/c1-4(2)5(3)6(8)7(9)10/h4-6H,8H2,1-3H3,(H,9,10)/t5-,6-/m0/s1

IUPAC InChI key

VFEDCKXLINRKLV-WDSKDSINSA-N
SKG

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-10

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



SKG : Atoms of Molecule

Total Number of Atoms: 25
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 -0.505 1.914 -0.193
2 CA C CA S N N 0 -0.543 0.461 -0.409
3 C C C N N N 0 -1.892 -0.072 -0.003
4 O O O N N N 0 -2.597 0.569 0.739
5 CB C CB S N N 0 0.545 -0.208 0.434
6 CG C CG N N N 0 1.9 0.426 0.114
7 CD1 C CD1 N N N 0 2.967 -0.157 1.043
8 CD2 C CD2 N N N 0 2.272 0.129 -1.34
9 OXT O OXT N N Y 0 -2.312 -1.26 -0.467
10 CAE C CAE N N N 0 0.592 -1.703 0.111
11 H H H1 N N N 0 -1.171 2.385 -0.787
12 H2 H H2 N N Y 0 -0.663 2.139 0.778
13 HA H H4 N N N 0 -0.369 0.246 -1.463
14 H5 H H5 N N N 0 0.32 -0.072 1.492
15 H6 H H6 N N N 0 1.84 1.504 0.261
16 H7 H H7 N N N 0 3.102 -1.216 0.822
17 H8 H H8 N N N 0 3.909 0.369 0.889
18 H9 H H9 N N N 0 2.651 -0.04 2.079
19 H10 H H10 N N N 0 2.332 -0.949 -1.487
20 H11 H H11 N N N 0 1.512 0.544 -2.001
21 H12 H H12 N N N 0 3.238 0.581 -1.567
22 HXT H HXT N N Y 0 -3.184 -1.561 -0.178
23 H14 H H14 N N N 0 1.367 -2.18 0.711
24 H15 H H15 N N N 0 -0.373 -2.155 0.338
25 H16 H H16 N N N 0 0.817 -1.839 -0.947



SKG : 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 O C O C doub 1.21 N N
2 OXT C O C sing 1.34 N N
3 C CA C C sing 1.51 N N
4 CD2 CG C C sing 1.53 N N
5 CAE CB C C sing 1.53 N N
6 CA N C N sing 1.47 N N
7 CA CB C C sing 1.53 N N
8 CB CG C C sing 1.53 N N
9 CG CD1 C C sing 1.53 N N
10 N H N H sing 1.01 N N
11 N H2 N H sing 1.01 N N
12 CA HA C H sing 1.09 N N
13 CB H5 C H sing 1.09 N N
14 CG H6 C H sing 1.09 N N
15 CD1 H7 C H sing 1.09 N N
16 CD1 H8 C H sing 1.09 N N
17 CD1 H9 C H sing 1.09 N N
18 CD2 H10 C H sing 1.09 N N
19 CD2 H11 C H sing 1.09 N N
20 CD2 H12 C H sing 1.09 N N
21 OXT HXT O H sing 0.97 N N
22 CAE H14 C H sing 1.09 N N
23 CAE H15 C H sing 1.09 N N
24 CAE H16 C H sing 1.09 N N



SKG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SKG 6w3o Open in New Window Bound ligand 2 1