Chemical Components in the PDB

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BL2 : Summary

Code

BL2

One-letter code

L

Molecule name

N-(tert-butoxycarbonyl)-L-leucine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(tert-butoxycarbonyl)-L-leucine
OpenEye OEToolkits 1.7.6 (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

Formula

C11 H21 N O4

Formal charge

0

Molecular weight

231.289 Da

SMILES

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

IUPAC InChI

InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1

IUPAC InChI key

MDXGYYOJGPFFJL-QMMMGPOBSA-N

Has sub-components

BOC , LEU
BL2

wwPDB Information

Atom count

37 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

LEU

Defined at

2012-05-31

Last modified at

2013-05-17

Status

Released

Obsoleted

Not Assigned



BL2 : Atoms of Molecule

Total Number of Atoms: 37
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 1.547 1.957 -0.044
2 C1 C C1 N N N 0 -3.615 1.026 0.295
3 C2 C C2 N N N 0 -4.372 -0.967 -1.009
4 C3 C C3 N N N 0 -3.229 -1.274 1.191
5 CA C CA S N N 0 1.447 0.461 0.112
6 CB C CB N N N 0 2.719 -0.194 -0.432
7 CD1 C CD1 N N N 0 3.882 -2.372 -0.814
8 CD2 C CD2 N N N 0 2.704 -1.947 1.347
9 CG C CG N N N 0 2.673 -1.699 -0.162
10 CT C CT N N N 0 -3.287 -0.421 -0.078
11 CX C CX N N N 0 -0.935 -0.021 -0.065
12 H1 H H1 N N N 0 -3.657 1.633 -0.609
13 H10 H H10 N N N 0 0.397 -0.365 -1.538
14 H11 H H11 N N N 0 1.333 0.212 1.167
15 H12 H H12 N N N 0 2.786 -0.02 -1.506
16 H13 H H13 N N N 0 3.589 0.237 0.061
17 H14 H H14 N N N 0 1.756 -2.116 -0.58
18 H15 H H15 N N N 0 4.799 -1.955 -0.396
19 H16 H H16 N N N 0 3.849 -3.444 -0.622
20 H17 H H17 N N N 0 3.86 -2.195 -1.89
21 H18 H H18 N N N 0 3.62 -1.531 1.765
22 H19 H H19 N N N 0 1.842 -1.468 1.812
23 H2 H H2 N N N 0 -4.58 1.061 0.801
24 H20 H H20 N N N 0 2.671 -3.02 1.54
25 H21 H H21 N N N 0 2.563 3.587 0.428
26 H3 H H3 N N N 0 -2.843 1.414 0.958
27 H4 H H4 N N N 0 -4.414 -0.359 -1.913
28 H5 H H5 N N N 0 -4.138 -1.998 -1.275
29 H6 H H6 N N N 0 -5.337 -0.932 -0.503
30 H7 H H7 N N N 0 -4.194 -1.239 1.697
31 H8 H H8 N N N 0 -2.995 -2.305 0.926
32 H9 H H9 N N N 0 -2.456 -0.886 1.855
33 N N N N N N 0 0.287 -0.032 -0.634
34 O O O N N N 0 0.732 2.55 -0.71
35 O1 O O1 N N N 0 -1.073 0.397 1.068
36 O2 O O2 N N N 0 -2.002 -0.468 -0.752
37 OXT O OXT N N N 0 2.541 2.629 0.557



BL2 : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C3 CT C C sing 1.53 N N
2 CT C1 C C sing 1.53 N N
3 CT O2 C O sing 1.45 N N
4 CT C2 C C sing 1.53 N N
5 O C O C doub 1.21 N N
6 O1 CX O C doub 1.22 N N
7 O2 CX O C sing 1.35 N N
8 CX N C N sing 1.35 N N
9 C OXT C O sing 1.34 N N
10 C CA C C sing 1.51 N N
11 N CA N C sing 1.46 N N
12 CA CB C C sing 1.53 N N
13 CB CG C C sing 1.53 N N
14 CG CD2 C C sing 1.53 N N
15 CG CD1 C C sing 1.53 N N
16 C1 H1 C H sing 1.09 N N
17 C1 H2 C H sing 1.09 N N
18 C1 H3 C H sing 1.09 N N
19 C2 H4 C H sing 1.09 N N
20 C2 H5 C H sing 1.09 N N
21 C2 H6 C H sing 1.09 N N
22 C3 H7 C H sing 1.09 N N
23 C3 H8 C H sing 1.09 N N
24 C3 H9 C H sing 1.09 N N
25 N H10 N H sing 0.97 N N
26 CA H11 C H sing 1.09 N N
27 CB H12 C H sing 1.09 N N
28 CB H13 C H sing 1.09 N N
29 CG H14 C H sing 1.09 N N
30 CD1 H15 C H sing 1.09 N N
31 CD1 H16 C H sing 1.09 N N
32 CD1 H17 C H sing 1.09 N N
33 CD2 H18 C H sing 1.09 N N
34 CD2 H19 C H sing 1.09 N N
35 CD2 H20 C H sing 1.09 N N
36 OXT H21 O H sing 0.97 N N



BL2 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
BL2 4f8z Open in New Window Bound ligand 1 1
BL2 4ik2 Open in New Window Bound ligand 1 1