Chemical Components in the PDB

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5BF : Summary

Code

5BF

One-letter code

X

Molecule name

(11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (11S)-4,9-dioxo-N-[(2S)-1-oxo-3-phenylpropan-2-yl]-17,22-dioxa-10,30-diazatetracyclo[21.2.2.2~13,16~.1~5,8~]triaconta-1(25),5,7,13,15,23,26,28-octaene-11-carboxamide

Formula

C36 H37 N3 O6

Formal charge

0

Molecular weight

607.695 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CC(NC(=O)C3NC(=O)c1ccc(n1)C(=O)CCc4ccc(OCCCCOc2ccc(cc2)C3)cc4)Cc5ccccc5
SMILES CACTVS 3.385 O=C[CH](Cc1ccccc1)NC(=O)[CH]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C=O)NC(=O)C2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2
Canonical SMILES CACTVS 3.385 O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]2Cc3ccc(OCCCCOc4ccc(CCC(=O)c5[nH]c(cc5)C(=O)N2)cc4)cc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@@H](C=O)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCOc4ccc(cc4)CCC(=O)c5ccc([nH]5)C(=O)N2

IUPAC InChI

InChI=1S/C36H37N3O6/c40-24-28(22-26-6-2-1-3-7-26)37-36(43)33-23-27-10-15-30(16-11-27)45-21-5-4-20-44-29-13-8-25(9-14-29)12-19-34(41)31-17-18-32(38-31)35(42)39-33/h1-3,6-11,13-18,24,28,33,38H,4-5,12,19-23H2,(H,37,43)(H,39,42)/t28-,33-/m0/s1

IUPAC InChI key

AGFHTNIIYCVXSL-UVMMSNCQSA-N
5BF

wwPDB Information

Atom count

82 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-04-15

Last modified at

2014-07-18

Status

Released

Obsoleted

Not Assigned



5BF : Atoms of Molecule

Total Number of Atoms: 82
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 1.059 3.392 2.428
2 C02 C C02 N Y N 0 0.037 2.65 2.983
3 C03 C C03 N Y N 0 -1.021 2.233 2.198
4 C04 C C04 N N N 0 -2.126 1.416 2.819
5 C05 C C05 N Y N 0 -1.066 2.568 0.857
6 C06 C C06 N Y N 0 -0.051 3.321 0.299
7 C07 C C07 N Y N 0 1.014 3.739 1.086
8 O08 O O08 N N N 0 2.014 4.482 0.543
9 C09 C C09 N N N 0 3.355 4.039 0.755
10 C10 C C10 N N N 0 3.941 3.537 -0.568
11 C11 C C11 N N N 0 5.253 2.796 -0.295
12 C12 C C12 N N N 0 5.93 2.461 -1.625
13 O13 O O13 N N N 0 6.743 1.297 -1.475
14 C14 C C14 N Y N 0 6.099 0.114 -1.307
15 C15 C C15 N Y N 0 5.118 -0.276 -2.207
16 C16 C C16 N Y N 0 4.454 -1.475 -2.026
17 C17 C C17 N Y N 0 6.426 -0.712 -0.24
18 C18 C C18 N Y N 0 5.754 -1.905 -0.06
19 C19 C C19 N Y N 0 4.764 -2.283 -0.949
20 C20 C C20 N N N 0 4.022 -3.58 -0.743
21 C21 C C21 N N N 0 3.077 -3.439 0.452
22 C22 C C22 N N N 0 2.052 -4.543 0.427
23 O23 O O23 N N N 0 2.381 -5.668 0.116
24 C24 C C24 N Y N 0 0.66 -4.257 0.778
25 N25 N N25 N Y N 0 0.161 -3.03 1.125
26 C26 C C26 N Y N 0 -0.377 -5.172 0.829
27 C27 C C27 N Y N 0 -1.533 -4.477 1.174
28 C28 C C28 N Y N 0 -1.186 -3.149 1.329
29 C29 C C29 N N N 0 -2.109 -2.037 1.614
30 O30 O O30 N N N 0 -3.311 -2.21 1.556
31 N31 N N31 N N N 0 -1.608 -0.812 1.945
32 C32 C C32 S N N 0 -2.556 0.301 1.867
33 C33 C C33 N N N 0 -2.588 0.829 0.456
34 O34 O O34 N N N 0 -1.692 0.556 -0.314
35 N35 N N35 N N N 0 -3.613 1.605 0.05
36 C36 C C36 S N N 0 -3.704 2.023 -1.351
37 C37 C C37 N N N 0 -3.263 3.458 -1.477
38 O38 O O38 N N N 0 -2.932 4.076 -0.495
39 C39 C C39 N N N 0 -5.152 1.89 -1.829
40 C40 C C40 N Y N 0 -5.553 0.437 -1.819
41 C41 C C41 N Y N 0 -6.12 -0.116 -0.686
42 C42 C C42 N Y N 0 -6.488 -1.448 -0.677
43 C43 C C43 N Y N 0 -6.288 -2.228 -1.801
44 C44 C C44 N Y N 0 -5.721 -1.676 -2.934
45 C45 C C45 N Y N 0 -5.359 -0.342 -2.945
46 H1 H H1 N N N 0 1.892 3.707 3.039
47 H2 H H2 N N N 0 0.064 2.395 4.032
48 H3 H H3 N N N 0 -1.77 0.978 3.751
49 H4 H H4 N N N 0 -2.978 2.062 3.028
50 H5 H H5 N N N 0 -1.893 2.24 0.246
51 H6 H H6 N N N 0 -0.088 3.588 -0.747
52 H7 H H7 N N N 0 3.957 4.867 1.128
53 H8 H H8 N N N 0 3.359 3.229 1.485
54 H9 H H9 N N N 0 3.233 2.86 -1.045
55 H10 H H10 N N N 0 4.133 4.385 -1.225
56 H11 H H11 N N N 0 5.912 3.429 0.299
57 H12 H H12 N N N 0 5.044 1.875 0.249
58 H13 H H13 N N N 0 5.168 2.275 -2.382
59 H14 H H14 N N N 0 6.552 3.3 -1.936
60 H15 H H15 N N N 0 4.874 0.356 -3.048
61 H16 H H16 N N N 0 3.691 -1.779 -2.727
62 H17 H H17 N N N 0 7.205 -0.422 0.449
63 H18 H H18 N N N 0 6.002 -2.544 0.775
64 H19 H H19 N N N 0 3.444 -3.815 -1.637
65 H20 H H20 N N N 0 4.735 -4.38 -0.549
66 H21 H H21 N N N 0 3.651 -3.499 1.377
67 H22 H H22 N N N 0 2.571 -2.474 0.403
68 H23 H H23 N N N 0 0.676 -2.213 1.212
69 H24 H H24 N N N 0 -0.302 -6.232 0.636
70 H25 H H25 N N N 0 -2.52 -4.899 1.298
71 H26 H H26 N N N 0 -0.684 -0.687 2.213
72 H27 H H27 N N N 0 -3.55 -0.05 2.146
73 H28 H H28 N N N 0 -4.289 1.887 0.685
74 H29 H H29 N N N 0 -3.06 1.39 -1.962
75 H30 H H30 N N N 0 -3.244 3.934 -2.447
76 H31 H H31 N N N 0 -5.807 2.452 -1.164
77 H32 H H32 N N N 0 -5.237 2.283 -2.842
78 H33 H H33 N N N 0 -6.275 0.494 0.192
79 H35 H H35 N N N 0 -6.575 -3.269 -1.793
80 H34 H H34 N N N 0 -6.93 -1.88 0.209
81 H36 H H36 N N N 0 -5.565 -2.285 -3.812
82 H37 H H37 N N N 0 -4.92 0.091 -3.832



5BF : 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 C10 C09 C C sing 1.53 N N
2 C10 C11 C C sing 1.53 N N
3 O13 C12 O C sing 1.43 N N
4 O13 C14 O C sing 1.36 N N
5 C15 C16 C C doub 1.38 N Y
6 C15 C14 C C sing 1.39 N Y
7 C12 C11 C C sing 1.53 N N
8 C16 C19 C C sing 1.38 N Y
9 C14 C17 C C doub 1.39 N Y
10 C09 O08 C O sing 1.43 N N
11 O08 C07 O C sing 1.36 N N
12 C19 C20 C C sing 1.51 N N
13 C19 C18 C C doub 1.38 N Y
14 C17 C18 C C sing 1.38 N Y
15 C07 C01 C C doub 1.39 N Y
16 C07 C06 C C sing 1.39 N Y
17 C01 C02 C C sing 1.38 N Y
18 C20 C21 C C sing 1.53 N N
19 C21 C22 C C sing 1.51 N N
20 C06 C05 C C doub 1.38 N Y
21 C02 C03 C C doub 1.38 N Y
22 C26 C27 C C sing 1.39 N Y
23 C26 C24 C C doub 1.38 N Y
24 C27 C28 C C doub 1.38 N Y
25 C22 C24 C C sing 1.46 N N
26 C22 O23 C O doub 1.21 N N
27 C24 N25 C N sing 1.37 N Y
28 C05 C03 C C sing 1.38 N Y
29 C03 C04 C C sing 1.51 N N
30 C28 N25 C N sing 1.37 N Y
31 C28 C29 C C sing 1.47 N N
32 C04 C32 C C sing 1.53 N N
33 N31 C29 N C sing 1.36 N N
34 N31 C32 N C sing 1.46 N N
35 C29 O30 C O doub 1.22 N N
36 C32 C33 C C sing 1.51 N N
37 C33 O34 C O doub 1.21 N N
38 C33 N35 C N sing 1.35 N N
39 N35 C36 N C sing 1.46 N N
40 C36 C37 C C sing 1.51 N N
41 C36 C39 C C sing 1.53 N N
42 C37 O38 C O doub 1.21 N N
43 C39 C40 C C sing 1.51 N N
44 C45 C40 C C doub 1.38 N Y
45 C45 C44 C C sing 1.38 N Y
46 C40 C41 C C sing 1.38 N Y
47 C44 C43 C C doub 1.38 N Y
48 C43 C42 C C sing 1.38 N Y
49 C41 C42 C C doub 1.38 N Y
50 C01 H1 C H sing 1.08 N N
51 C02 H2 C H sing 1.08 N N
52 C04 H3 C H sing 1.09 N N
53 C04 H4 C H sing 1.09 N N
54 C05 H5 C H sing 1.08 N N
55 C06 H6 C H sing 1.08 N N
56 C09 H7 C H sing 1.09 N N
57 C09 H8 C H sing 1.09 N N
58 C10 H9 C H sing 1.09 N N
59 C10 H10 C H sing 1.09 N N
60 C11 H11 C H sing 1.09 N N
61 C11 H12 C H sing 1.09 N N
62 C12 H13 C H sing 1.09 N N
63 C12 H14 C H sing 1.09 N N
64 C15 H15 C H sing 1.08 N N
65 C16 H16 C H sing 1.08 N N
66 C17 H17 C H sing 1.08 N N
67 C18 H18 C H sing 1.08 N N
68 C20 H19 C H sing 1.09 N N
69 C20 H20 C H sing 1.09 N N
70 C21 H21 C H sing 1.09 N N
71 C21 H22 C H sing 1.09 N N
72 N25 H23 N H sing 0.97 N N
73 C26 H24 C H sing 1.08 N N
74 C27 H25 C H sing 1.08 N N
75 N31 H26 N H sing 0.97 N N
76 C32 H27 C H sing 1.09 N N
77 N35 H28 N H sing 0.97 N N
78 C36 H29 C H sing 1.09 N N
79 C37 H30 C H sing 1.08 N N
80 C39 H31 C H sing 1.09 N N
81 C39 H32 C H sing 1.09 N N
82 C41 H33 C H sing 1.08 N N
83 C42 H34 C H sing 1.08 N N
84 C43 H35 C H sing 1.08 N N
85 C44 H36 C H sing 1.08 N N
86 C45 H37 C H sing 1.08 N N



5BF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
5BF 4q2k Open in New Window Bound ligand 4 1