Chemical Components in the PDB

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7O2 : Summary

Code

7O2

One-letter code

X

Molecule name

[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid

Formula

C35 H40 N3 O4 P

Formal charge

0

Molecular weight

597.684 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O
Canonical SMILES CACTVS 3.385 N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O

IUPAC InChI

InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1

IUPAC InChI key

FDAGDZVCWKCEEX-NGYIUDBNSA-N
7O2

wwPDB Information

Atom count

83 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-30

Last modified at

2017-03-28

Status

Released

Obsoleted

Not Assigned



7O2 : Atoms of Molecule

Total Number of Atoms: 83
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 R N N 0 -2.92 -1.221 1.793
2 C2 C C2 N N N 0 -4.349 -0.807 1.435
3 C3 C C3 N N N 0 -4.614 -1.112 -0.041
4 C6 C C4 N Y N 0 -7.567 0.948 -1.175
5 N11 N N1 N N N 0 -2.666 -0.928 3.21
6 C15 C C5 N N N 0 -0.039 -0.784 1.185
7 C16 C C6 S N N 0 0.953 0.083 0.408
8 C17 C C7 N N N 0 1.007 1.48 1.031
9 C18 C C8 N N N 0 1.892 2.387 0.174
10 C4 C C9 N Y N 0 -6.021 -0.705 -0.393
11 C5 C C10 N Y N 0 -6.276 0.575 -0.851
12 C7 C C11 N Y N 0 -8.604 0.045 -1.035
13 C8 C C12 N Y N 0 -8.349 -1.234 -0.577
14 C9 C C13 N Y N 0 -7.057 -1.61 -0.259
15 P12 P P1 N N N 0 -1.741 -0.291 0.759
16 O13 O O1 N N N 0 -2.02 -0.612 -0.794
17 O14 O O2 N N N 0 -1.91 1.159 1.001
18 C19 C C14 N Y N 0 1.242 2.599 -1.169
19 C20 C C15 N Y N 0 -0.06 3.055 -1.243
20 C21 C C16 N Y N 0 -0.656 3.249 -2.475
21 C22 C C17 N Y N 0 0.051 2.987 -3.634
22 C23 C C18 N Y N 0 1.354 2.531 -3.56
23 C24 C C19 N Y N 0 1.951 2.342 -2.328
24 C25 C C20 N Y N 0 2.065 3.716 0.863
25 C26 C C21 N Y N 0 3.333 4.225 1.074
26 C27 C C22 N Y N 0 3.492 5.444 1.706
27 C28 C C23 N Y N 0 2.383 6.154 2.128
28 C29 C C24 N Y N 0 1.115 5.645 1.917
29 C30 C C25 N Y N 0 0.956 4.429 1.279
30 C31 C C26 N N N 0 2.322 -0.545 0.465
31 O32 O O3 N N N 0 3.083 -0.261 1.366
32 N33 N N2 N N N 0 2.701 -1.422 -0.485
33 C34 C C27 S N N 0 3.989 -2.112 -0.374
34 C35 C C28 N N N 0 3.912 -3.455 -1.102
35 C36 C C29 N Y N 0 2.923 -4.351 -0.4
36 C37 C C30 N Y N 0 1.616 -4.419 -0.845
37 C38 C C31 N Y N 0 0.709 -5.24 -0.202
38 C39 C C32 N Y N 0 1.109 -5.993 0.886
39 C40 C C33 N Y N 0 2.416 -5.925 1.331
40 C41 C C34 N Y N 0 3.325 -5.108 0.684
41 C42 C C35 N N N 0 5.068 -1.264 -0.997
42 N43 N N3 N N N 0 6.343 -1.699 -1.011
43 O44 O O4 N N N 0 4.788 -0.19 -1.486
44 H1 H H1 N N N 0 -2.796 -2.289 1.615
45 H2 H H2 N N N 0 -5.054 -1.363 2.053
46 H3 H H3 N N N 0 -4.473 0.261 1.613
47 H4 H H4 N N N 0 -3.909 -0.556 -0.659
48 H5 H H5 N N N 0 -4.49 -2.18 -0.219
49 H6 H H6 N N N 0 -7.766 1.947 -1.533
50 H7 H H7 N N N 0 -1.751 -1.25 3.487
51 H8 H H8 N N N 0 -2.775 0.057 3.401
52 H15 H H15 N N N 0 2.867 1.919 0.037
53 H10 H H10 N N N 0 0.112 -1.832 0.924
54 H11 H H11 N N N 0 0.121 -0.649 2.255
55 H12 H H12 N N N 0 0.632 0.161 -0.631
56 H13 H H13 N N N 0 0.0 1.895 1.079
57 H14 H H14 N N N 0 1.421 1.413 2.037
58 H18 H H18 N N N 0 -9.159 -1.94 -0.468
59 H16 H H16 N N N 0 -5.467 1.282 -0.956
60 H17 H H17 N N N 0 -9.613 0.338 -1.284
61 H19 H H19 N N N 0 -6.858 -2.609 0.099
62 H20 H H20 N N N 0 -1.927 -1.547 -1.025
63 H21 H H21 N N N 0 -0.613 3.26 -0.338
64 H22 H H22 N N N 0 -1.674 3.605 -2.533
65 H23 H H23 N N N 0 -0.414 3.138 -4.597
66 H24 H H24 N N N 0 1.907 2.326 -4.465
67 H25 H H25 N N N 0 2.971 1.989 -2.27
68 H26 H H26 N N N 0 4.199 3.671 0.744
69 H27 H H27 N N N 0 4.482 5.842 1.871
70 H28 H H28 N N N 0 2.507 7.106 2.622
71 H29 H H29 N N N 0 0.249 6.199 2.247
72 H33 H H33 N N N 0 3.59 -3.294 -2.13
73 H30 H H30 N N N 0 -0.034 4.031 1.114
74 H31 H H31 N N N 0 2.121 -1.597 -1.242
75 H32 H H32 N N N 0 4.221 -2.28 0.677
76 H34 H H34 N N N 0 4.895 -3.927 -1.098
77 H35 H H35 N N N 0 1.304 -3.83 -1.695
78 H36 H H36 N N N 0 -0.312 -5.293 -0.549
79 H37 H H37 N N N 0 0.4 -6.634 1.388
80 H38 H H38 N N N 0 2.728 -6.513 2.181
81 H39 H H39 N N N 0 4.346 -5.055 1.031
82 H40 H H40 N N N 0 6.566 -2.559 -0.62
83 H41 H H41 N N N 0 7.037 -1.154 -1.412



7O2 : Chemical Bonds

Total Number of Bonds: 86
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C28 C27 C C doub 1.38 N Y
2 C28 C29 C C sing 1.38 N Y
3 C27 C26 C C sing 1.38 N Y
4 C29 C30 C C doub 1.38 N Y
5 C26 C25 C C doub 1.38 N Y
6 C30 C25 C C sing 1.38 N Y
7 C25 C18 C C sing 1.51 N N
8 C18 C17 C C sing 1.53 N N
9 C18 C19 C C sing 1.51 N N
10 C17 C16 C C sing 1.53 N N
11 N43 C42 N C sing 1.35 N N
12 C19 C24 C C doub 1.38 N Y
13 C19 C20 C C sing 1.38 N Y
14 O32 C31 O C doub 1.21 N N
15 C24 C23 C C sing 1.38 N Y
16 C15 C16 C C sing 1.53 N N
17 C15 P12 C P sing 1.82 N N
18 O44 C42 O C doub 1.21 N N
19 C16 C31 C C sing 1.51 N N
20 C20 C21 C C doub 1.38 N Y
21 C42 C34 C C sing 1.51 N N
22 C31 N33 C N sing 1.35 N N
23 C23 C22 C C doub 1.38 N Y
24 O14 P12 O P doub 1.48 N N
25 C21 C22 C C sing 1.38 N Y
26 N33 C34 N C sing 1.47 N N
27 C34 C35 C C sing 1.53 N N
28 P12 O13 P O sing 1.61 N N
29 P12 C1 P C sing 1.82 N N
30 C41 C40 C C doub 1.38 N Y
31 C41 C36 C C sing 1.38 N Y
32 C40 C39 C C sing 1.38 N Y
33 C1 C2 C C sing 1.53 N N
34 C1 N11 C N sing 1.47 N N
35 C35 C36 C C sing 1.51 N N
36 C2 C3 C C sing 1.53 N N
37 C36 C37 C C doub 1.38 N Y
38 C39 C38 C C doub 1.38 N Y
39 C9 C8 C C doub 1.38 N Y
40 C9 C4 C C sing 1.38 N Y
41 C3 C4 C C sing 1.51 N N
42 C8 C7 C C sing 1.38 N Y
43 C37 C38 C C sing 1.38 N Y
44 C4 C5 C C doub 1.38 N Y
45 C7 C6 C C doub 1.38 N Y
46 C5 C6 C C sing 1.38 N Y
47 C1 H1 C H sing 1.09 N N
48 C2 H2 C H sing 1.09 N N
49 C2 H3 C H sing 1.09 N N
50 C3 H4 C H sing 1.09 N N
51 C3 H5 C H sing 1.09 N N
52 C6 H6 C H sing 1.08 N N
53 N11 H7 N H sing 1.01 N N
54 N11 H8 N H sing 1.01 N N
55 C15 H10 C H sing 1.09 N N
56 C15 H11 C H sing 1.09 N N
57 C16 H12 C H sing 1.09 N N
58 C17 H13 C H sing 1.09 N N
59 C17 H14 C H sing 1.09 N N
60 C18 H15 C H sing 1.09 N N
61 C5 H16 C H sing 1.08 N N
62 C7 H17 C H sing 1.08 N N
63 C8 H18 C H sing 1.08 N N
64 C9 H19 C H sing 1.08 N N
65 O13 H20 O H sing 0.97 N N
66 C20 H21 C H sing 1.08 N N
67 C21 H22 C H sing 1.08 N N
68 C22 H23 C H sing 1.08 N N
69 C23 H24 C H sing 1.08 N N
70 C24 H25 C H sing 1.08 N N
71 C26 H26 C H sing 1.08 N N
72 C27 H27 C H sing 1.08 N N
73 C28 H28 C H sing 1.08 N N
74 C29 H29 C H sing 1.08 N N
75 C30 H30 C H sing 1.08 N N
76 N33 H31 N H sing 0.97 N N
77 C34 H32 C H sing 1.09 N N
78 C35 H33 C H sing 1.09 N N
79 C35 H34 C H sing 1.09 N N
80 C37 H35 C H sing 1.08 N N
81 C38 H36 C H sing 1.08 N N
82 C39 H37 C H sing 1.08 N N
83 C40 H38 C H sing 1.08 N N
84 C41 H39 C H sing 1.08 N N
85 N43 H40 N H sing 0.97 N N
86 N43 H41 N H sing 0.97 N N



7O2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7O2 5mj6 Open in New Window Bound ligand 2 1