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7AF : Summary
Code ![](/pdbe/static/images/help.png)
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7AF
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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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~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid
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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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C21 H36 N3 O5 P
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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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441.501 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@@H](C)C(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H36N3O5P/c1-15(2)11-19(20(25)22-12-17(5)16(3)4)24-30(27,28)14-23-21(26)29-13-18-9-7-6-8-10-18/h6-10,15-17,19H,11-14H2,1-5H3,(H,22,25)(H,23,26)(H2,24,27,28)/t17-,19+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JBYBUNCIQMPTHL-MJGOQNOKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (30 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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2016-09-22
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Last modified at ![](/pdbe/static/images/help.png)
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2019-09-04
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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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7AF : Atoms of Molecule
Total Number of Atoms: 66
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-7.077 |
-1.128 |
-1.726 |
2 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-8.289 |
-0.922 |
-2.357 |
3 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-9.418 |
-0.639 |
-1.611 |
4 |
C7 |
C |
C4 |
N |
N |
N |
0 |
-5.673 |
-1.284 |
0.341 |
5 |
C9 |
C |
C5 |
N |
N |
N |
0 |
-3.762 |
-0.054 |
1.07 |
6 |
C12 |
C |
C6 |
N |
N |
N |
0 |
-1.743 |
1.047 |
1.874 |
7 |
C19 |
C |
C7 |
N |
N |
N |
0 |
3.74 |
2.335 |
-0.91 |
8 |
C20 |
C |
C8 |
N |
N |
N |
0 |
3.145 |
1.94 |
-2.263 |
9 |
C21 |
C |
C9 |
N |
N |
N |
0 |
4.338 |
3.74 |
-1.008 |
10 |
C22 |
C |
C10 |
N |
N |
N |
0 |
3.29 |
0.031 |
0.851 |
11 |
O15 |
O |
O1 |
N |
N |
N |
0 |
-0.633 |
-0.32 |
-0.178 |
12 |
P13 |
P |
P1 |
N |
N |
N |
0 |
-0.438 |
0.919 |
0.607 |
13 |
C6 |
C |
C11 |
N |
Y |
N |
0 |
-6.994 |
-1.052 |
-0.348 |
14 |
C4 |
C |
C12 |
N |
Y |
N |
0 |
-9.335 |
-0.563 |
-0.233 |
15 |
C5 |
C |
C13 |
N |
Y |
N |
0 |
-8.121 |
-0.764 |
0.398 |
16 |
N16 |
N |
N1 |
N |
N |
N |
0 |
1.069 |
0.878 |
1.355 |
17 |
C17 |
C |
C14 |
S |
N |
N |
0 |
2.15 |
0.887 |
0.361 |
18 |
C18 |
C |
C15 |
N |
N |
N |
0 |
2.642 |
2.321 |
0.155 |
19 |
O23 |
O |
O2 |
N |
N |
N |
0 |
3.314 |
-0.344 |
2.004 |
20 |
N24 |
N |
N2 |
N |
N |
N |
0 |
4.281 |
-0.318 |
0.008 |
21 |
O14 |
O |
O3 |
N |
N |
N |
0 |
-0.516 |
2.194 |
-0.373 |
22 |
N11 |
N |
N3 |
N |
N |
N |
0 |
-3.054 |
1.082 |
1.223 |
23 |
O10 |
O |
O4 |
N |
N |
N |
0 |
-3.312 |
-1.109 |
1.472 |
24 |
O8 |
O |
O5 |
N |
N |
N |
0 |
-4.968 |
-0.022 |
0.472 |
25 |
C25 |
C |
C16 |
N |
N |
N |
0 |
5.423 |
-1.094 |
0.5 |
26 |
C26 |
C |
C17 |
S |
N |
N |
0 |
6.397 |
-1.354 |
-0.65 |
27 |
C27 |
C |
C18 |
N |
N |
N |
0 |
6.986 |
-0.026 |
-1.13 |
28 |
C28 |
C |
C19 |
N |
N |
N |
0 |
7.525 |
-2.268 |
-0.167 |
29 |
C30 |
C |
C20 |
N |
N |
N |
0 |
6.935 |
-3.595 |
0.313 |
30 |
C29 |
C |
C21 |
N |
N |
N |
0 |
8.499 |
-2.528 |
-1.317 |
31 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-6.196 |
-1.354 |
-2.308 |
32 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-8.354 |
-0.981 |
-3.434 |
33 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-10.365 |
-0.477 |
-2.105 |
34 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-5.849 |
-1.706 |
1.331 |
35 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-5.073 |
-1.977 |
-0.248 |
36 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-1.69 |
0.184 |
2.538 |
37 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-1.599 |
1.959 |
2.453 |
38 |
H8 |
H |
H8 |
N |
N |
N |
0 |
4.522 |
1.626 |
-0.636 |
39 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.904 |
2.043 |
-3.038 |
40 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.806 |
0.905 |
-2.222 |
41 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.3 |
2.59 |
-2.492 |
42 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.557 |
4.449 |
-1.282 |
43 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.763 |
4.022 |
-0.044 |
44 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.121 |
3.75 |
-1.766 |
45 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-10.216 |
-0.342 |
0.35 |
46 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-8.056 |
-0.704 |
1.474 |
47 |
H17 |
H |
H17 |
N |
N |
N |
0 |
1.17 |
1.642 |
2.006 |
48 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.779 |
0.491 |
-0.584 |
49 |
H19 |
H |
H19 |
N |
N |
N |
0 |
3.04 |
2.707 |
1.093 |
50 |
H20 |
H |
H20 |
N |
N |
N |
0 |
1.811 |
2.946 |
-0.172 |
51 |
H21 |
H |
H21 |
N |
N |
N |
0 |
4.24 |
-0.056 |
-0.925 |
52 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-0.324 |
3.036 |
0.061 |
53 |
H23 |
H |
H23 |
N |
N |
N |
0 |
-3.414 |
1.924 |
0.902 |
54 |
H24 |
H |
H24 |
N |
N |
N |
0 |
5.93 |
-0.534 |
1.286 |
55 |
H25 |
H |
H25 |
N |
N |
N |
0 |
5.071 |
-2.044 |
0.901 |
56 |
H26 |
H |
H26 |
N |
N |
N |
0 |
5.867 |
-1.835 |
-1.473 |
57 |
H27 |
H |
H27 |
N |
N |
N |
0 |
7.68 |
-0.212 |
-1.95 |
58 |
H28 |
H |
H28 |
N |
N |
N |
0 |
6.183 |
0.624 |
-1.475 |
59 |
H29 |
H |
H29 |
N |
N |
N |
0 |
7.516 |
0.454 |
-0.308 |
60 |
H30 |
H |
H30 |
N |
N |
N |
0 |
8.054 |
-1.787 |
0.656 |
61 |
H31 |
H |
H31 |
N |
N |
N |
0 |
7.739 |
-4.246 |
0.658 |
62 |
H32 |
H |
H32 |
N |
N |
N |
0 |
6.241 |
-3.41 |
1.133 |
63 |
H33 |
H |
H33 |
N |
N |
N |
0 |
6.406 |
-4.076 |
-0.509 |
64 |
H34 |
H |
H34 |
N |
N |
N |
0 |
8.919 |
-1.582 |
-1.659 |
65 |
H35 |
H |
H35 |
N |
N |
N |
0 |
9.303 |
-3.179 |
-0.973 |
66 |
H36 |
H |
H36 |
N |
N |
N |
0 |
7.97 |
-3.009 |
-2.14 |
7AF : Chemical Bonds
Total Number of Bonds: 66
7AF : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
7AF |
5jt9 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724314377011) |
Bound ligand
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1 |
1 |
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