Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7AF : Summary

Code

7AF

One-letter code

X

Molecule name

~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{S})-1-[[(2~{S})-2,3-dimethylbutyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

Formula

C21 H36 N3 O5 P

Formal charge

0

Molecular weight

441.501 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)C
SMILES OpenEye OEToolkits 2.0.6 CC(C)CC(C(=O)NCC(C)C(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O
Canonical SMILES 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 OpenEye OEToolkits 2.0.6 C[C@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)C

IUPAC InChI

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

JBYBUNCIQMPTHL-MJGOQNOKSA-N
7AF

wwPDB Information

Atom count

66 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-22

Last modified at

2019-09-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C doub 1.38 N Y
2 C2 C3 C C sing 1.38 N Y
3 C1 C6 C C sing 1.38 N Y
4 C3 C4 C C doub 1.38 N Y
5 C6 C7 C C sing 1.51 N N
6 C6 C5 C C doub 1.38 N Y
7 C4 C5 C C sing 1.38 N Y
8 C7 O8 C O sing 1.45 N N
9 O8 C9 O C sing 1.35 N N
10 C9 O10 C O doub 1.22 N N
11 C9 N11 C N sing 1.35 N N
12 N11 C12 N C sing 1.46 N N
13 C12 P13 C P sing 1.82 N N
14 O15 P13 O P doub 1.48 N N
15 O14 P13 O P sing 1.61 N N
16 P13 N16 P N sing 1.68 N N
17 C29 C28 C C sing 1.53 N N
18 C25 N24 C N sing 1.47 N N
19 C25 C26 C C sing 1.53 N N
20 N16 C17 N C sing 1.47 N N
21 N24 C22 N C sing 1.35 N N
22 O23 C22 O C doub 1.21 N N
23 C22 C17 C C sing 1.51 N N
24 C30 C28 C C sing 1.53 N N
25 C17 C18 C C sing 1.53 N N
26 C28 C26 C C sing 1.53 N N
27 C26 C27 C C sing 1.53 N N
28 C18 C19 C C sing 1.53 N N
29 C20 C19 C C sing 1.53 N N
30 C19 C21 C C sing 1.53 N N
31 C1 H1 C H sing 1.08 N N
32 C2 H2 C H sing 1.08 N N
33 C3 H3 C H sing 1.08 N N
34 C7 H4 C H sing 1.09 N N
35 C7 H5 C H sing 1.09 N N
36 C12 H6 C H sing 1.09 N N
37 C12 H7 C H sing 1.09 N N
38 C19 H8 C H sing 1.09 N N
39 C20 H9 C H sing 1.09 N N
40 C20 H10 C H sing 1.09 N N
41 C20 H11 C H sing 1.09 N N
42 C21 H12 C H sing 1.09 N N
43 C21 H13 C H sing 1.09 N N
44 C21 H14 C H sing 1.09 N N
45 C4 H15 C H sing 1.08 N N
46 C5 H16 C H sing 1.08 N N
47 N16 H17 N H sing 1.01 N N
48 C17 H18 C H sing 1.09 N N
49 C18 H19 C H sing 1.09 N N
50 C18 H20 C H sing 1.09 N N
51 N24 H21 N H sing 0.97 N N
52 O14 H22 O H sing 0.97 N N
53 N11 H23 N H sing 0.97 N N
54 C25 H24 C H sing 1.09 N N
55 C25 H25 C H sing 1.09 N N
56 C26 H26 C H sing 1.09 N N
57 C27 H27 C H sing 1.09 N N
58 C27 H28 C H sing 1.09 N N
59 C27 H29 C H sing 1.09 N N
60 C28 H30 C H sing 1.09 N N
61 C30 H31 C H sing 1.09 N N
62 C30 H32 C H sing 1.09 N N
63 C30 H33 C H sing 1.09 N N
64 C29 H34 C H sing 1.09 N N
65 C29 H35 C H sing 1.09 N N
66 C29 H36 C H sing 1.09 N N



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 Bound ligand 1 1