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BO9 : Summary
Code ![](/pdbe/static/images/help.png)
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BO9
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N1-[(1R)-1-(DIHYDROXYBORYL)ETHYL]-N2-[(TERT-BUTOXYCARBONYL)-D-GAMMA-GLUTAMYL]-N6-[(BENZYLOXY)CARBONYL-L-LYSINAMIDE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C26 H41 B N4 O10
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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580.436 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(OC(C)(C)C)NC(C(=O)O)CCC(=O)NC(C(=O)NC(B(O)O)C)CCCCNC(=O)OCc1ccccc1 |
SMILES
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CACTVS |
3.341 |
C[CH](NC(=O)[CH](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[CH](NC(=O)OC(C)(C)C)C(O)=O)B(O)O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
B(C(C)NC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CCC(C(=O)O)NC(=O)OC(C)(C)C)(O)O |
Canonical SMILES
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CACTVS |
3.341 |
C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(O)=O)B(O)O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
B([C@@H](C)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H41BN4O10/c1-17(27(38)39)29-22(33)19(12-8-9-15-28-24(36)40-16-18-10-6-5-7-11-18)30-21(32)14-13-20(23(34)35)31-25(37)41-26(2,3)4/h5-7,10-11,17,19-20,38-39H,8-9,12-16H2,1-4H3,(H,28,36)(H,29,33)(H,30,32)(H,31,37)(H,34,35)/t17-,19+,20+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OTTYWVUOPWENAJ-HOJAQTOUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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82 (41 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2005-04-18
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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BO9 : Atoms of Molecule
Total Number of Atoms: 82
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O36 |
O |
O36 |
N |
N |
N |
0 |
-5.609 |
-3.955 |
0.161 |
2 |
C35 |
C |
C35 |
N |
N |
N |
0 |
-5.885 |
-2.901 |
-0.377 |
3 |
O37 |
O |
O37 |
N |
N |
N |
0 |
-6.516 |
-2.897 |
-1.566 |
4 |
C38 |
C |
C38 |
N |
N |
N |
0 |
-6.866 |
-4.152 |
-2.206 |
5 |
C41 |
C |
C41 |
N |
N |
N |
0 |
-7.803 |
-4.946 |
-1.294 |
6 |
C40 |
C |
C40 |
N |
N |
N |
0 |
-7.569 |
-3.868 |
-3.535 |
7 |
C39 |
C |
C39 |
N |
N |
N |
0 |
-5.596 |
-4.965 |
-2.465 |
8 |
N34 |
N |
N34 |
N |
N |
N |
0 |
-5.56 |
-1.736 |
0.218 |
9 |
C30 |
C |
C30 |
S |
N |
N |
0 |
-4.873 |
-1.741 |
1.512 |
10 |
C31 |
C |
C31 |
N |
N |
N |
0 |
-5.889 |
-1.855 |
2.619 |
11 |
O33 |
O |
O33 |
N |
N |
N |
0 |
-7.066 |
-1.926 |
2.354 |
12 |
O32 |
O |
O32 |
N |
N |
N |
0 |
-5.487 |
-1.879 |
3.899 |
13 |
C29 |
C |
C29 |
N |
N |
N |
0 |
-4.085 |
-0.44 |
1.676 |
14 |
C28 |
C |
C28 |
N |
N |
N |
0 |
-2.972 |
-0.382 |
0.628 |
15 |
C26 |
C |
C26 |
N |
N |
N |
0 |
-2.195 |
0.899 |
0.789 |
16 |
O27 |
O |
O27 |
N |
N |
N |
0 |
-2.502 |
1.689 |
1.657 |
17 |
N25 |
N |
N25 |
N |
N |
N |
0 |
-1.16 |
1.168 |
-0.031 |
18 |
C9 |
C |
C9 |
S |
N |
N |
0 |
-0.405 |
2.413 |
0.126 |
19 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-1.1 |
3.52 |
-0.625 |
20 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-2.125 |
3.29 |
-1.232 |
21 |
N6 |
N |
N6 |
N |
N |
N |
0 |
-0.583 |
4.764 |
-0.623 |
22 |
C4 |
C |
C4 |
S |
N |
N |
0 |
-1.258 |
5.84 |
-1.353 |
23 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-0.226 |
6.645 |
-2.145 |
24 |
B1 |
B |
B1 |
N |
N |
N |
0 |
-1.99 |
6.785 |
-0.335 |
25 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-3.333 |
6.519 |
0.041 |
26 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.308 |
7.905 |
0.21 |
27 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.007 |
2.227 |
-0.432 |
28 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.756 |
1.192 |
0.41 |
29 |
C12 |
C |
C12 |
N |
N |
N |
0 |
3.168 |
1.006 |
-0.147 |
30 |
C13 |
C |
C13 |
N |
N |
N |
0 |
3.917 |
-0.03 |
0.695 |
31 |
N14 |
N |
N14 |
N |
N |
N |
0 |
5.269 |
-0.208 |
0.161 |
32 |
C15 |
C |
C15 |
N |
N |
N |
0 |
6.116 |
-1.077 |
0.747 |
33 |
O16 |
O |
O16 |
N |
N |
N |
0 |
5.757 |
-1.714 |
1.718 |
34 |
O17 |
O |
O17 |
N |
N |
N |
0 |
7.359 |
-1.241 |
0.256 |
35 |
C18 |
C |
C18 |
N |
N |
N |
0 |
8.271 |
-2.178 |
0.888 |
36 |
C19 |
C |
C19 |
N |
Y |
N |
0 |
9.586 |
-2.172 |
0.152 |
37 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
10.587 |
-1.298 |
0.532 |
38 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
11.793 |
-1.293 |
-0.143 |
39 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
11.999 |
-2.162 |
-1.198 |
40 |
C21 |
C |
C21 |
N |
Y |
N |
0 |
10.998 |
-3.037 |
-1.578 |
41 |
C20 |
C |
C20 |
N |
Y |
N |
0 |
9.793 |
-3.045 |
-0.9 |
42 |
H411 |
H |
1H41 |
N |
N |
N |
0 |
-8.708 |
-4.367 |
-1.11 |
43 |
H412 |
H |
2H41 |
N |
N |
N |
0 |
-8.067 |
-5.888 |
-1.775 |
44 |
H413 |
H |
3H41 |
N |
N |
N |
0 |
-7.303 |
-5.148 |
-0.347 |
45 |
H401 |
H |
1H40 |
N |
N |
N |
0 |
-6.901 |
-3.302 |
-4.186 |
46 |
H402 |
H |
2H40 |
N |
N |
N |
0 |
-7.832 |
-4.81 |
-4.016 |
47 |
H403 |
H |
3H40 |
N |
N |
N |
0 |
-8.474 |
-3.288 |
-3.352 |
48 |
H391 |
H |
1H39 |
N |
N |
N |
0 |
-5.096 |
-5.168 |
-1.518 |
49 |
H392 |
H |
2H39 |
N |
N |
N |
0 |
-5.859 |
-5.907 |
-2.945 |
50 |
H393 |
H |
3H39 |
N |
N |
N |
0 |
-4.929 |
-4.4 |
-3.115 |
51 |
H34 |
H |
H34 |
N |
N |
N |
0 |
-5.78 |
-0.895 |
-0.211 |
52 |
H30 |
H |
H30 |
N |
N |
N |
0 |
-4.189 |
-2.588 |
1.558 |
53 |
H32 |
H |
H32 |
N |
N |
N |
0 |
-6.139 |
-1.953 |
4.61 |
54 |
H291 |
H |
1H29 |
N |
N |
N |
0 |
-3.647 |
-0.404 |
2.673 |
55 |
H292 |
H |
2H29 |
N |
N |
N |
0 |
-4.754 |
0.41 |
1.542 |
56 |
H281 |
H |
1H28 |
N |
N |
N |
0 |
-3.41 |
-0.419 |
-0.37 |
57 |
H282 |
H |
2H28 |
N |
N |
N |
0 |
-2.302 |
-1.232 |
0.762 |
58 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-0.915 |
0.536 |
-0.725 |
59 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.348 |
2.672 |
1.183 |
60 |
HN6 |
H |
HN6 |
N |
N |
N |
0 |
0.237 |
4.948 |
-0.138 |
61 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.988 |
5.41 |
-2.039 |
62 |
H51 |
H |
1H5 |
N |
N |
N |
0 |
0.504 |
7.074 |
-1.459 |
63 |
H52 |
H |
2H5 |
N |
N |
N |
0 |
0.282 |
5.989 |
-2.852 |
64 |
H53 |
H |
3H5 |
N |
N |
N |
0 |
-0.729 |
7.445 |
-2.688 |
65 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
-3.605 |
5.723 |
-0.436 |
66 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
-1.928 |
8.347 |
0.805 |
67 |
H101 |
H |
1H10 |
N |
N |
N |
0 |
0.948 |
1.882 |
-1.464 |
68 |
H102 |
H |
2H10 |
N |
N |
N |
0 |
1.54 |
3.178 |
-0.396 |
69 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
1.815 |
1.537 |
1.442 |
70 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
1.223 |
0.241 |
0.375 |
71 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
3.109 |
0.661 |
-1.179 |
72 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
3.701 |
1.956 |
-0.112 |
73 |
H131 |
H |
1H13 |
N |
N |
N |
0 |
3.976 |
0.316 |
1.727 |
74 |
H132 |
H |
2H13 |
N |
N |
N |
0 |
3.384 |
-0.98 |
0.659 |
75 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.555 |
0.3 |
-0.614 |
76 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
8.434 |
-1.884 |
1.925 |
77 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
7.842 |
-3.179 |
0.857 |
78 |
H24 |
H |
H24 |
N |
N |
N |
0 |
10.427 |
-0.619 |
1.356 |
79 |
H23 |
H |
H23 |
N |
N |
N |
0 |
12.575 |
-0.61 |
0.154 |
80 |
H22 |
H |
H22 |
N |
N |
N |
0 |
12.941 |
-2.157 |
-1.726 |
81 |
H21 |
H |
H21 |
N |
N |
N |
0 |
11.158 |
-3.715 |
-2.403 |
82 |
H20 |
H |
H20 |
N |
N |
N |
0 |
9.011 |
-3.728 |
-1.197 |
BO9 : Chemical Bonds
Total Number of Bonds: 82
BO9 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
BO9 |
1z6f ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725297523603) |
Bound ligand
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1 |
1 |
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