Chemical Components in the PDB

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S7E : Summary

Code

S7E

One-letter code

X

Molecule name

4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-[(4-azanyl-1-methyl-pyrrol-2-yl)carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-~{N}-[2-[[(3~{S})-3-azanyl-4-oxidanylidene-butyl]carbamoyl]-1-methyl-imidazol-4-yl]-1-methyl-imidazole-2-carboxamide

Formula

C26 H32 N12 O5

Formal charge

0

Molecular weight

592.61 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[CH](N)C=O
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCCC(C=O)N)C)C)N
Canonical SMILES CACTVS 3.385 Cn1cc(N)cc1C(=O)Nc2cn(C)c(c2)C(=O)Nc3cn(C)c(n3)C(=O)Nc4cn(C)c(n4)C(=O)NCC[C@H](N)C=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)Nc3cn(c(n3)C(=O)Nc4cn(c(n4)C(=O)NCC[C@@H](C=O)N)C)C)N

IUPAC InChI

InChI=1S/C26H32N12O5/c1-35-9-15(28)7-17(35)23(40)30-16-8-18(36(2)10-16)24(41)33-19-11-38(4)22(32-19)26(43)34-20-12-37(3)21(31-20)25(42)29-6-5-14(27)13-39/h7-14H,5-6,27-28H2,1-4H3,(H,29,42)(H,30,40)(H,33,41)(H,34,43)/t14-/m0/s1

IUPAC InChI key

UZFBAFZKKPMVCV-AWEZNQCLSA-N
S7E

wwPDB Information

Atom count

75 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-18

Last modified at

2020-06-19

Status

Released

Obsoleted

Not Assigned



S7E : Atoms of Molecule

Total Number of Atoms: 75
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 5.103 0.77 0.038
2 C21 C C2 N Y N 0 8.181 -3.543 0.09
3 C22 C C3 N N N 0 -7.797 -6.129 -0.396
4 C26 C C4 N N N 0 -7.181 0.008 -0.104
5 C27 C C5 N Y N 0 -4.155 1.937 -0.067
6 C29 C C6 N Y N 0 -5.065 2.95 -0.034
7 C30 C C7 N N N 0 -7.586 3.078 -0.017
8 C31 C C8 N Y N 0 -6.114 1.023 -0.082
9 C32 C C9 N N N 0 -2.214 3.316 -0.034
10 C34 C C10 N Y N 0 1.361 3.001 -0.047
11 C35 C C11 N Y N 0 1.257 4.358 -0.012
12 C36 C C12 N N N 0 -0.663 5.996 0.033
13 C37 C C13 N Y N 0 -0.749 3.47 -0.032
14 C38 C C14 N N N 0 3.741 2.909 -0.041
15 C39 C C15 N Y N 0 6.468 0.469 0.154
16 C40 C C16 N Y N 0 7.146 1.644 0.24
17 C41 C C17 N N N 0 6.587 4.093 0.242
18 C42 C C18 N Y N 0 4.988 2.144 0.058
19 C43 C C19 N N N 0 6.242 -1.905 0.082
20 C44 C C20 N Y N 0 6.838 -3.242 -0.008
21 C45 C C21 N Y N 0 8.304 -4.931 -0.059
22 C46 C C22 N Y N 0 7.058 -5.442 -0.236
23 C47 C C23 N N N 0 4.708 -4.557 -0.361
24 C49 C C24 S N N 0 -8.408 -4.762 -0.23
25 C50 C C25 N N N 0 -7.3 -3.707 -0.207
26 C51 C C26 N N N 0 -7.925 -2.311 -0.164
27 N12 N N1 N N N 0 -6.864 -1.301 -0.142
28 N13 N N2 N Y N 0 -6.3 2.376 -0.043
29 N14 N N3 N N N 0 -2.761 2.084 -0.065
30 N15 N N4 N Y N 0 -0.071 4.656 -0.002
31 N16 N N5 N N N 0 2.556 2.267 -0.062
32 N17 N N6 N Y N 0 6.254 2.668 0.182
33 N19 N N7 N N N 0 7.034 -0.819 0.177
34 N20 N N8 N Y N 0 6.159 -4.422 -0.207
35 N33 N N12 N Y N 0 0.129 2.489 -0.059
36 N22 N N9 N N N 0 9.505 -5.665 -0.029
37 N23 N N10 N N N 0 -9.158 -4.711 1.032
38 N28 N N11 N Y N 0 -4.819 0.781 -0.096
39 O4 O O1 N N N 0 -7.968 -6.974 0.45
40 O5 O O2 N N N 0 -8.347 0.351 -0.087
41 O6 O O3 N N N 0 -2.929 4.299 -0.007
42 O7 O O4 N N N 0 3.776 4.124 -0.105
43 O8 O O5 N N N 0 5.031 -1.777 0.072
44 H1 H H1 N N N 0 4.295 0.059 -0.053
45 H2 H H2 N N N 0 8.986 -2.84 0.247
46 H3 H H3 N N N 0 -7.205 -6.354 -1.271
47 H4 H H4 N N N 0 -4.849 4.008 -0.005
48 H5 H H5 N N N 0 -7.91 3.281 -1.037
49 H6 H H6 N N N 0 -8.328 2.456 0.484
50 H7 H H7 N N N 0 -7.476 4.018 0.523
51 H8 H H8 N N N 0 2.074 5.064 0.006
52 H9 H H9 N N N 0 -0.81 6.355 -0.986
53 H10 H H10 N N N 0 -1.623 5.956 0.547
54 H11 H H11 N N N 0 0.005 6.674 0.564
55 H12 H H12 N N N 0 8.216 1.746 0.338
56 H13 H H13 N N N 0 6.671 4.489 -0.77
57 H14 H H14 N N N 0 5.801 4.627 0.777
58 H15 H H15 N N N 0 7.535 4.224 0.764
59 H16 H H16 N N N 0 6.82 -6.486 -0.377
60 H17 H H17 N N N 0 4.242 -4.615 0.622
61 H18 H H18 N N N 0 4.318 -3.693 -0.898
62 H19 H H19 N N N 0 4.486 -5.464 -0.923
63 H20 H H20 N N N 0 -9.083 -4.562 -1.062
64 H21 H H21 N N N 0 -6.677 -3.853 0.675
65 H22 H H22 N N N 0 -6.688 -3.804 -1.104
66 H23 H H23 N N N 0 -8.548 -2.165 -1.047
67 H24 H H24 N N N 0 -8.537 -2.215 0.733
68 H25 H H25 N N N 0 -5.934 -1.575 -0.156
69 H26 H H26 N N N 0 -2.191 1.3 -0.087
70 H27 H H27 N N N 0 2.53 1.298 -0.088
71 H28 H H28 N N N 0 7.994 -0.925 0.261
72 H29 H H29 N N N 0 10.35 -5.207 0.104
73 H32 H H32 N N N 0 -9.631 -3.826 1.136
74 H30 H H30 N N N 0 9.488 -6.628 -0.142
75 H31 H H31 N N N 0 -8.554 -4.893 1.819



S7E : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C46 N20 C N sing 1.36 N Y
2 C46 C45 C C doub 1.36 N Y
3 C47 N20 C N sing 1.47 N N
4 N22 C45 N C sing 1.41 N N
5 N20 C44 N C sing 1.38 N Y
6 C45 C21 C C sing 1.4 N Y
7 C44 C21 C C doub 1.38 N Y
8 C44 C43 C C sing 1.47 N N
9 O8 C43 O C doub 1.22 N N
10 C43 N19 C N sing 1.35 N N
11 N19 C39 N C sing 1.41 N N
12 C40 C39 C C doub 1.36 N Y
13 C40 N17 C N sing 1.36 N Y
14 C39 C18 C C sing 1.4 N Y
15 N17 C41 N C sing 1.46 N N
16 N17 C42 N C sing 1.38 N Y
17 C18 C42 C C doub 1.38 N Y
18 C42 C38 C C sing 1.47 N N
19 C38 O7 C O doub 1.22 N N
20 C38 N16 C N sing 1.35 N N
21 N16 C34 N C sing 1.4 N N
22 C34 C35 C C doub 1.36 N Y
23 C34 N33 C N sing 1.33 N Y
24 C35 N15 C N sing 1.36 N Y
25 N33 C37 N C doub 1.32 N Y
26 N15 C37 N C sing 1.37 N Y
27 N15 C36 N C sing 1.47 N N
28 C37 C32 C C sing 1.47 N N
29 N14 C32 N C sing 1.35 N N
30 N14 C27 N C sing 1.4 N N
31 C32 O6 C O doub 1.22 N N
32 C27 N28 C N sing 1.33 N Y
33 C27 C29 C C doub 1.36 N Y
34 N28 C31 N C doub 1.32 N Y
35 C29 N13 C N sing 1.36 N Y
36 C31 N13 C N sing 1.37 N Y
37 C31 C26 C C sing 1.47 N N
38 N12 C26 N C sing 1.35 N N
39 N12 C51 N C sing 1.47 N N
40 N13 C30 N C sing 1.47 N N
41 C26 O5 C O doub 1.22 N N
42 C50 C51 C C sing 1.53 N N
43 C50 C49 C C sing 1.53 N N
44 C22 C49 C C sing 1.51 N N
45 C22 O4 C O doub 1.21 N N
46 C49 N23 C N sing 1.47 N N
47 C18 H1 C H sing 1.08 N N
48 C21 H2 C H sing 1.08 N N
49 C22 H3 C H sing 1.08 N N
50 C29 H4 C H sing 1.08 N N
51 C30 H5 C H sing 1.09 N N
52 C30 H6 C H sing 1.09 N N
53 C30 H7 C H sing 1.09 N N
54 C35 H8 C H sing 1.08 N N
55 C36 H9 C H sing 1.09 N N
56 C36 H10 C H sing 1.09 N N
57 C36 H11 C H sing 1.09 N N
58 C40 H12 C H sing 1.08 N N
59 C41 H13 C H sing 1.09 N N
60 C41 H14 C H sing 1.09 N N
61 C41 H15 C H sing 1.09 N N
62 C46 H16 C H sing 1.08 N N
63 C47 H17 C H sing 1.09 N N
64 C47 H18 C H sing 1.09 N N
65 C47 H19 C H sing 1.09 N N
66 C49 H20 C H sing 1.09 N N
67 C50 H21 C H sing 1.09 N N
68 C50 H22 C H sing 1.09 N N
69 C51 H23 C H sing 1.09 N N
70 C51 H24 C H sing 1.09 N N
71 N12 H25 N H sing 0.97 N N
72 N14 H26 N H sing 0.97 N N
73 N16 H27 N H sing 0.97 N N
74 N19 H28 N H sing 0.97 N N
75 N22 H29 N H sing 0.97 N N
76 N22 H30 N H sing 0.97 N N
77 N23 H31 N H sing 1.01 N N
78 N23 H32 N H sing 1.01 N N



S7E : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
S7E 6m5b Open in New Window Bound ligand 1 1