Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

0JY : Summary

Code

0JY

One-letter code

X

Molecule name

4-methyl-L-leucine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-methyl-L-leucine
OpenEye OEToolkits 1.7.6 (2S)-2-azanyl-4,4-dimethyl-pentanoic acid

Formula

C7 H15 N O2

Formal charge

0

Molecular weight

145.2 Da

SMILES

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

IUPAC InChI

InChI=1S/C7H15NO2/c1-7(2,3)4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m0/s1

IUPAC InChI key

LPBSHGLDBQBSPI-YFKPBYRVSA-N
0JY

wwPDB Information

Atom count

25 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2023-11-03

Status

Released

Obsoleted

Not Assigned



0JY : 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 O O O N N N 0 -2.72 -0.648 -0.631
2 C C C N N N 0 -2.057 0.16 -0.025
3 CA C CA S N N 0 -0.653 -0.184 0.399
4 N N N N N N 0 -0.486 -1.643 0.403
5 CB C CB N N N 0 0.343 0.441 -0.581
6 CAI C CAI N N N 0 1.769 0.194 -0.086
7 CAB C CAB N N N 0 2.079 -1.303 -0.149
8 CAC C CAC N N N 0 2.756 0.957 -0.972
9 CAA C CAA N N N 0 1.899 0.681 1.359
10 HA H H2 N N N 0 -0.469 0.206 1.4
11 H2 H H3 N N Y 0 -0.173 -1.974 -0.498
12 H H H4 N N N 0 0.146 -1.933 1.134
13 H6 H H6 N N N 0 0.216 -0.011 -1.565
14 H7 H H7 N N N 0 0.162 1.513 -0.649
15 H8 H H8 N N N 0 1.67 -1.72 -1.07
16 H9 H H9 N N N 0 3.159 -1.452 -0.131
17 H10 H H10 N N N 0 1.629 -1.804 0.708
18 H11 H H11 N N N 0 2.535 2.023 -0.927
19 H12 H H12 N N N 0 3.772 0.781 -0.619
20 H13 H H13 N N N 0 2.663 0.61 -2.001
21 H14 H H14 N N N 0 1.196 0.137 1.99
22 H15 H H15 N N N 0 2.915 0.505 1.711
23 H16 H H16 N N N 0 1.678 1.747 1.404
24 OXT O O1 N N Y 0 -2.57 1.366 0.267
25 HXT H H1 N N Y 0 -3.474 1.542 -0.029



0JY : 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 C CA C C sing 1.51 N N
3 CA N C N sing 1.47 N N
4 CA CB C C sing 1.53 N N
5 CAC CAI C C sing 1.53 N N
6 CB CAI C C sing 1.53 N N
7 CAI CAB C C sing 1.53 N N
8 CAI CAA C C sing 1.53 N N
9 CA HA C H sing 1.09 N N
10 N H2 N H sing 1.01 N N
11 N H N H sing 1.01 N N
12 CB H6 C H sing 1.09 N N
13 CB H7 C H sing 1.09 N N
14 CAB H8 C H sing 1.09 N N
15 CAB H9 C H sing 1.09 N N
16 CAB H10 C H sing 1.09 N N
17 CAC H11 C H sing 1.09 N N
18 CAC H12 C H sing 1.09 N N
19 CAC H13 C H sing 1.09 N N
20 CAA H14 C H sing 1.09 N N
21 CAA H15 C H sing 1.09 N N
22 CAA H16 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



0JY : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
0JY 4g4l Open in New Window Polymer component 12 6
0JY 5gtr Open in New Window Polymer component 3 3
0JY 7z8o Open in New Window Polymer component 1 1