Chemical Components in the PDB

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7FM : Summary

Code

7FM

One-letter code

X

Molecule name

25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one

Formula

C25 H26 F3 N7 O3 S

Formal charge

0

Molecular weight

561.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4c2Nc1ncc(c(n1)NCc5c(N(CCCCC(N3c(c(c2)CC3)c4)=O)S(=O)(=O)C)nccc5)C(F)(F)F
SMILES CACTVS 3.385 C[S](=O)(=O)N1CCCCC(=O)[N]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F
Canonical SMILES CACTVS 3.385 C[S](=O)(=O)N1CCCCC(=O)[N@]2CCc3cc(Nc4ncc(c(NCc5cccnc15)n4)C(F)(F)F)ccc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CS(=O)(=O)N1CCCCC(=O)N2CCc3c2ccc(c3)Nc4ncc(c(n4)NCc5c1nccc5)C(F)(F)F

IUPAC InChI

InChI=1S/C25H26F3N7O3S/c1-39(37,38)35-11-3-2-6-21(36)34-12-9-16-13-18(7-8-20(16)34)32-24-31-15-19(25(26,27)28)22(33-24)30-14-17-5-4-10-29-23(17)35/h4-5,7-8,10,13,15H,2-3,6,9,11-12,14H2,1H3,(H2,30,31,32,33)

IUPAC InChI key

FOLRUTAUDNCQAE-UHFFFAOYSA-N
7FM

wwPDB Information

Atom count

65 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-18

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned



7FM : Atoms of Molecule

Total Number of Atoms: 65
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N Y N 0 -0.866 2.416 -1.232
2 C13 C C2 N Y N 0 -2.783 2.849 0.713
3 C17 C C3 N N N 0 -3.997 2.892 1.617
4 C20 C C4 N Y N 0 1.375 -2.572 0.144
5 C21 C C5 N Y N 0 0.209 -3.327 0.125
6 C24 C C6 N Y N 0 2.599 -4.574 -0.254
7 N01 N N1 N Y N 0 2.974 3.601 0.081
8 C02 C C7 N Y N 0 1.773 3.068 -0.063
9 N03 N N2 N Y N 0 1.6 1.76 -0.19
10 C04 C C8 N Y N 0 2.646 0.939 -0.184
11 C05 C C9 N Y N 0 3.928 1.479 -0.069
12 C06 C C10 N Y N 0 4.062 2.845 0.078
13 C07 C C11 N N N 0 5.143 0.588 -0.105
14 N08 N N3 N N N 0 0.655 3.899 -0.046
15 C09 C C12 N Y N 0 -0.599 3.28 -0.189
16 C11 C C13 N Y N 0 -2.072 1.755 -1.302
17 C12 C C14 N Y N 0 -3.038 1.949 -0.31
18 C14 C C15 N Y N 0 -1.577 3.515 0.78
19 N15 N N4 S N N 0 -4.282 1.321 -0.164
20 C16 C C16 N N N 0 -4.972 1.866 1.017
21 N18 N N5 N N N 0 2.476 -0.44 -0.29
22 C19 C C17 N N N 0 1.33 -1.081 0.383
23 N22 N N6 N Y N 0 0.237 -4.628 -0.113
24 C23 C C18 N Y N 0 1.394 -5.243 -0.271
25 C25 C C19 N Y N 0 2.588 -3.199 -0.06
26 N26 N N7 N N N 0 -1.021 -2.679 0.334
27 C27 C C20 N N N 0 -2.255 -3.527 0.226
28 S28 S S1 N N N 0 -1.117 -1.063 0.682
29 C29 C C21 N N N 0 -3.488 -2.664 0.499
30 C30 C C22 N N N 0 -4.787 0.367 -0.949
31 O31 O O1 N N N 0 -4.996 0.627 -2.115
32 C32 C C23 N N N 0 -3.935 -1.95 -0.776
33 C33 C C24 N N N 0 -5.105 -1.012 -0.454
34 O34 O O2 N N N 0 -2.481 -0.858 1.022
35 O35 O O3 N N N 0 -0.083 -0.848 1.633
36 C36 C C25 N N N 0 -0.721 -0.239 -0.885
37 F37 F F1 N N N 0 6.297 1.367 0.028
38 F38 F F2 N N N 0 5.077 -0.332 0.947
39 F39 F F3 N N N 0 5.182 -0.099 -1.323
40 H1 H H1 N N N 0 -0.125 2.261 -2.002
41 H2 H H2 N N N 0 -3.725 2.601 2.632
42 H3 H H3 N N N 0 -4.438 3.889 1.613
43 H4 H H4 N N N 0 3.529 -5.107 -0.389
44 H5 H H5 N N N 0 5.039 3.29 0.187
45 H6 H H6 N N N 0 0.738 4.86 0.06
46 H7 H H7 N N N 0 -2.273 1.085 -2.126
47 H8 H H8 N N N 0 -1.392 4.222 1.574
48 H9 H H9 N N N 0 -5.175 1.072 1.736
49 H10 H H10 N N N 0 -5.9 2.355 0.721
50 H11 H H11 N N N 0 3.105 -0.974 -0.801
51 H12 H H12 N N N 0 0.4 -0.677 -0.019
52 H13 H H13 N N N 0 1.379 -0.883 1.453
53 H14 H H14 N N N 0 1.397 -6.313 -0.42
54 H15 H H15 N N N 0 3.507 -2.633 -0.068
55 H16 H H16 N N N 0 -2.326 -3.943 -0.779
56 H17 H H17 N N N 0 -2.209 -4.335 0.956
57 H18 H H18 N N N 0 -4.298 -3.299 0.858
58 H19 H H19 N N N 0 -3.246 -1.923 1.261
59 H20 H H20 N N N 0 -3.104 -1.369 -1.178
60 H21 H H21 N N N 0 -4.252 -2.687 -1.514
61 H22 H H22 N N N 0 -5.263 -0.984 0.624
62 H23 H H23 N N N 0 -6.008 -1.375 -0.945
63 H24 H H24 N N N 0 -0.008 -0.845 -1.445
64 H25 H H25 N N N 0 -1.632 -0.116 -1.471
65 H26 H H26 N N N 0 -0.285 0.739 -0.682



7FM : Chemical Bonds

Total Number of Bonds: 69
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C36 S28 C S sing 1.81 N N
2 O34 S28 O S doub 1.42 N N
3 S28 O35 S O doub 1.42 N N
4 S28 N26 S N sing 1.66 N N
5 C23 N22 C N doub 1.32 N Y
6 C23 C24 C C sing 1.38 N Y
7 N22 C21 N C sing 1.32 N Y
8 C24 C25 C C doub 1.39 N Y
9 C21 N26 C N sing 1.41 N N
10 C21 C20 C C doub 1.39 N Y
11 N26 C27 N C sing 1.5 N N
12 C25 C20 C C sing 1.38 N Y
13 C20 C19 C C sing 1.51 N N
14 C27 C29 C C sing 1.53 N N
15 C19 N18 C N sing 1.48 N N
16 F39 C07 F C sing 1.4 N N
17 C29 C32 C C sing 1.53 N N
18 N18 C04 N C sing 1.39 N N
19 F38 C07 F C sing 1.4 N N
20 C07 F37 C F sing 1.4 N N
21 C07 C05 C C sing 1.51 N N
22 C32 C33 C C sing 1.53 N N
23 C04 C05 C C doub 1.4 N Y
24 C04 N03 C N sing 1.33 N Y
25 C33 C30 C C sing 1.5 N N
26 C05 C06 C C sing 1.38 N Y
27 N03 C02 N C doub 1.33 N Y
28 C11 C10 C C doub 1.38 N Y
29 C11 C12 C C sing 1.4 N Y
30 C06 N01 C N doub 1.32 N Y
31 C10 C09 C C sing 1.38 N Y
32 C30 O31 C O doub 1.21 N N
33 C30 N15 C N sing 1.33 N N
34 C02 N01 C N sing 1.32 N Y
35 C02 N08 C N sing 1.39 N N
36 C12 N15 C N sing 1.4 N N
37 C12 C13 C C doub 1.39 N Y
38 N15 C16 N C sing 1.47 N N
39 C09 N08 C N sing 1.41 N N
40 C09 C14 C C doub 1.4 N Y
41 C13 C14 C C sing 1.38 N Y
42 C13 C17 C C sing 1.51 N N
43 C16 C17 C C sing 1.54 N N
44 C10 H1 C H sing 1.08 N N
45 C17 H2 C H sing 1.09 N N
46 C17 H3 C H sing 1.09 N N
47 C24 H4 C H sing 1.08 N N
48 C06 H5 C H sing 1.08 N N
49 N08 H6 N H sing 0.97 N N
50 C11 H7 C H sing 1.08 N N
51 C14 H8 C H sing 1.08 N N
52 C16 H9 C H sing 1.09 N N
53 C16 H10 C H sing 1.09 N N
54 N18 H11 N H sing 0.97 N N
55 C19 H12 C H sing 1.09 N N
56 C19 H13 C H sing 1.09 N N
57 C23 H14 C H sing 1.08 N N
58 C25 H15 C H sing 1.08 N N
59 C27 H16 C H sing 1.09 N N
60 C27 H17 C H sing 1.09 N N
61 C29 H18 C H sing 1.09 N N
62 C29 H19 C H sing 1.09 N N
63 C32 H20 C H sing 1.09 N N
64 C32 H21 C H sing 1.09 N N
65 C33 H22 C H sing 1.09 N N
66 C33 H23 C H sing 1.09 N N
67 C36 H24 C H sing 1.09 N N
68 C36 H25 C H sing 1.09 N N
69 C36 H26 C H sing 1.09 N N



7FM : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7FM 5to8 Open in New Window Bound ligand 1 1