Chemical Components in the PDB

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2L0 : Summary

Code

2L0

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide
OpenEye OEToolkits 1.7.6 (phenylmethyl) N-[(2S)-1-[[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C29 H49 N3 O6

Formal charge

0

Molecular weight

535.716 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(CC(C)C)C(O)C(C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILES CACTVS 3.370 CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)[CH](C)CO
SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(C(C)CO)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Canonical SMILES CACTVS 3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@@H](O)[C@H](C)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)O

IUPAC InChI

InChI=1S/C29H49N3O6/c1-18(2)13-23(26(34)21(7)16-33)30-27(35)24(14-19(3)4)31-28(36)25(15-20(5)6)32-29(37)38-17-22-11-9-8-10-12-22/h8-12,18-21,23-26,33-34H,13-17H2,1-7H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23+,24+,25+,26+/m1/s1

IUPAC InChI key

BQCZUBTUMXOONX-KAPZOZIZSA-N

Has sub-components

05W
2L0

wwPDB Information

Atom count

87 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-25

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



2L0 : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C7 N N N 0 -4.378 -0.771 0.486
2 O8 O O8 N N N 0 -4.311 -1.282 1.587
3 O6 O O6 N N N 0 -5.541 -0.245 0.058
4 C5 C C5 N N N 0 -6.673 -0.323 0.964
5 C4 C C4 N Y N 0 -7.878 0.312 0.319
6 C3 C C3 N Y N 0 -8.122 1.662 0.49
7 C2 C C2 N Y N 0 -9.227 2.245 -0.102
8 C31 C C31 N Y N 0 -8.735 -0.453 -0.449
9 C1 C C1 N Y N 0 -10.087 1.478 -0.865
10 C32 C C32 N Y N 0 -9.843 0.129 -1.037
11 N9 N N9 N N N 0 -3.287 -0.727 -0.304
12 C10 C C10 S N N 0 -1.995 -1.194 0.205
13 C15 C C15 N N N 0 -0.884 -0.449 -0.488
14 O30 O O30 N N N 0 -1.088 0.089 -1.556
15 C11 C C11 N N N 0 -1.852 -2.693 -0.067
16 C12 C C12 N N N 0 -0.566 -3.208 0.582
17 C13 C C13 N N N 0 -0.694 -3.124 2.105
18 C14 C C14 N N N 0 -0.334 -4.664 0.17
19 N16 N N16 N N N 0 0.337 -0.381 0.078
20 C17 C C17 S N N 0 1.387 0.432 -0.54
21 C22 C C22 N N N 0 2.738 -0.101 -0.137
22 O23 O O23 N N N 0 2.816 -1.065 0.595
23 C18 C C18 N N N 0 1.251 1.882 -0.072
24 C19 C C19 N N N 0 -0.067 2.463 -0.588
25 C20 C C20 N N N 0 -0.263 3.869 -0.019
26 C21 C C21 N N N 0 -0.031 2.532 -2.116
27 N24 N N24 N N N 0 3.86 0.494 -0.59
28 C25 C C25 S N N 0 5.17 -0.087 -0.288
29 C26 C C26 N N N 0 5.537 -1.105 -1.37
30 C27 C C27 N N N 0 6.827 -1.827 -0.975
31 C29 C C29 N N N 0 6.577 -2.667 0.279
32 C28 C C28 N N N 0 7.273 -2.739 -2.12
33 C33 C C33 S N N 0 6.224 1.021 -0.252
34 C34 C C34 R N N 0 5.833 2.062 0.799
35 C45 C C45 N N N 0 6.912 3.144 0.871
36 H1 H H1 N N N 0 -6.889 -1.368 1.187
37 C35 C C35 N N N 0 5.698 1.384 2.163
38 O40 O O40 N N N 0 5.221 2.331 3.121
39 O43 O O43 N N N 0 6.303 1.645 -1.535
40 H2 H H2 N N N 0 -6.436 0.204 1.888
41 H19 H H19 N N N 0 -7.45 2.261 1.087
42 H20 H H20 N N N 0 -9.419 3.299 0.033
43 H21 H H21 N N N 0 -10.951 1.934 -1.327
44 H22 H H22 N N N 0 -10.515 -0.47 -1.634
45 H23 H H23 N N N 0 -8.542 -1.507 -0.586
46 H24 H H24 N N N 0 -3.358 -0.386 -1.209
47 H3 H H3 N N N 0 -1.94 -1.013 1.278
48 H25 H H25 N N N 0 -2.708 -3.222 0.352
49 H26 H H26 N N N 0 -1.81 -2.865 -1.143
50 H27 H H27 N N N 0 0.276 -2.599 0.254
51 H4 H H4 N N N 0 -1.49 -3.789 2.44
52 H5 H H5 N N N 0 0.247 -3.422 2.566
53 H6 H H6 N N N 0 -0.931 -2.099 2.393
54 H28 H H28 N N N 0 -1.177 -5.273 0.499
55 H29 H H29 N N N 0 -0.243 -4.724 -0.914
56 H30 H H30 N N N 0 0.582 -5.031 0.633
57 H31 H H31 N N N 0 0.521 -0.871 0.895
58 H7 H H7 N N N 0 1.289 0.389 -1.625
59 H32 H H32 N N N 0 1.26 1.915 1.017
60 H33 H H33 N N N 0 2.083 2.469 -0.461
61 H34 H H34 N N N 0 -0.893 1.825 -0.273
62 H8 H H8 N N N 0 0.563 4.507 -0.334
63 H9 H H9 N N N 0 -1.202 4.283 -0.386
64 H10 H H10 N N N 0 -0.289 3.82 1.07
65 H11 H H11 N N N 0 0.795 3.17 -2.431
66 H12 H H12 N N N 0 0.109 1.53 -2.522
67 H13 H H13 N N N 0 -0.97 2.945 -2.484
68 H35 H H35 N N N 0 3.799 1.308 -1.115
69 H36 H H36 N N N 0 5.133 -0.585 0.681
70 H14 H H14 N N N 0 4.732 -1.832 -1.474
71 H15 H H15 N N N 0 5.686 -0.589 -2.319
72 H37 H H37 N N N 0 7.607 -1.092 -0.771
73 H38 H H38 N N N 0 7.512 -3.126 0.601
74 H39 H H39 N N N 0 6.193 -2.028 1.074
75 H40 H H40 N N N 0 5.849 -3.446 0.055
76 H16 H H16 N N N 0 7.45 -2.14 -3.013
77 H17 H H17 N N N 0 8.191 -3.253 -1.838
78 H18 H H18 N N N 0 6.493 -3.473 -2.324
79 H41 H H41 N N N 0 7.193 0.593 0.004
80 H43 H H43 N N N 0 4.881 2.517 0.523
81 H44 H H44 N N N 0 7.07 3.568 -0.121
82 H45 H H45 N N N 0 6.594 3.93 1.555
83 H46 H H46 N N N 0 7.843 2.705 1.23
84 H47 H H47 N N N 0 4.994 0.555 2.089
85 H48 H H48 N N N 0 6.671 1.007 2.479
86 H49 H H49 N N N 0 5.111 1.969 4.011
87 H42 H H42 N N N 0 5.474 2.049 -1.828



2L0 : Chemical Bonds

Total Number of Bonds: 87
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 O6 C O sing 1.45 N N
2 C5 C4 C C sing 1.51 N N
3 C14 C12 C C sing 1.53 N N
4 O6 C7 O C sing 1.35 N N
5 C3 C4 C C doub 1.38 N Y
6 C3 C2 C C sing 1.38 N Y
7 C4 C31 C C sing 1.38 N Y
8 C12 C13 C C sing 1.53 N N
9 C12 C11 C C sing 1.53 N N
10 C7 O8 C O doub 1.22 N N
11 C7 N9 C N sing 1.35 N N
12 C2 C1 C C doub 1.38 N Y
13 N9 C10 N C sing 1.47 N N
14 C31 C32 C C doub 1.38 N Y
15 C10 C11 C C sing 1.53 N N
16 C10 C15 C C sing 1.51 N N
17 C1 C32 C C sing 1.38 N Y
18 C15 N16 C N sing 1.35 N N
19 C15 O30 C O doub 1.21 N N
20 N16 C17 N C sing 1.46 N N
21 C20 C19 C C sing 1.53 N N
22 C17 C18 C C sing 1.53 N N
23 C17 C22 C C sing 1.51 N N
24 C18 C19 C C sing 1.53 N N
25 C19 C21 C C sing 1.53 N N
26 O23 C22 O C doub 1.21 N N
27 C22 N24 C N sing 1.35 N N
28 C29 C27 C C sing 1.53 N N
29 N24 C25 N C sing 1.46 N N
30 C35 O40 C O sing 1.43 N N
31 C35 C34 C C sing 1.53 N N
32 C25 C26 C C sing 1.53 N N
33 C25 C33 C C sing 1.53 N N
34 C27 C26 C C sing 1.53 N N
35 C27 C28 C C sing 1.53 N N
36 C45 C34 C C sing 1.53 N N
37 C34 C33 C C sing 1.53 N N
38 C33 O43 C O sing 1.43 N N
39 C5 H1 C H sing 1.09 N N
40 C5 H2 C H sing 1.09 N N
41 C10 H3 C H sing 1.09 N N
42 C13 H4 C H sing 1.09 N N
43 C13 H5 C H sing 1.09 N N
44 C13 H6 C H sing 1.09 N N
45 C17 H7 C H sing 1.09 N N
46 C20 H8 C H sing 1.09 N N
47 C20 H9 C H sing 1.09 N N
48 C20 H10 C H sing 1.09 N N
49 C21 H11 C H sing 1.09 N N
50 C21 H12 C H sing 1.09 N N
51 C21 H13 C H sing 1.09 N N
52 C26 H14 C H sing 1.09 N N
53 C26 H15 C H sing 1.09 N N
54 C28 H16 C H sing 1.09 N N
55 C28 H17 C H sing 1.09 N N
56 C28 H18 C H sing 1.09 N N
57 C3 H19 C H sing 1.08 N N
58 C2 H20 C H sing 1.08 N N
59 C1 H21 C H sing 1.08 N N
60 C32 H22 C H sing 1.08 N N
61 C31 H23 C H sing 1.08 N N
62 N9 H24 N H sing 0.97 N N
63 C11 H25 C H sing 1.09 N N
64 C11 H26 C H sing 1.09 N N
65 C12 H27 C H sing 1.09 N N
66 C14 H28 C H sing 1.09 N N
67 C14 H29 C H sing 1.09 N N
68 C14 H30 C H sing 1.09 N N
69 N16 H31 N H sing 0.97 N N
70 C18 H32 C H sing 1.09 N N
71 C18 H33 C H sing 1.09 N N
72 C19 H34 C H sing 1.09 N N
73 N24 H35 N H sing 0.97 N N
74 C25 H36 C H sing 1.09 N N
75 C27 H37 C H sing 1.09 N N
76 C29 H38 C H sing 1.09 N N
77 C29 H39 C H sing 1.09 N N
78 C29 H40 C H sing 1.09 N N
79 C33 H41 C H sing 1.09 N N
80 O43 H42 O H sing 0.97 N N
81 C34 H43 C H sing 1.09 N N
82 C45 H44 C H sing 1.09 N N
83 C45 H45 C H sing 1.09 N N
84 C45 H46 C H sing 1.09 N N
85 C35 H47 C H sing 1.09 N N
86 C35 H48 C H sing 1.09 N N
87 O40 H49 O H sing 0.97 N N



2L0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
2L0 4no9 Open in New Window Bound ligand 3 1