Chemical Components in the PDB

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F4O : Summary

Code

F4O

One-letter code

X

Molecule name

6-methoxy-streptovaricin C

Systematic names

Not Assigned

Formula

C40 H53 N O14

Formal charge

0

Molecular weight

771.847 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)[CH]1[CH](O)[CH](C)[CH](O)[CH](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c(O)c(C)c(OC)c3C(=O)C(=C[C](C)(O)[CH](O)[CH](C)[CH]1O)C)c2O
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c3c(c1OC(=O)C)c(c(c(c3O)C)OC)C(=O)C(=CC(C(C(C(C(C(C(C(C(C=CC=C(C(=O)N2)C)C)O)C)O)C(=O)OC)O)C)O)(C)O)C)O
Canonical SMILES CACTVS 3.385 COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C\C=C(C)\C(=O)Nc2c(C)c(OC(C)=O)c3c(c(O)c(C)c(OC)c3C(=O)\C(=C\[C@@](C)(O)[C@@H](O)[C@@H](C)[C@H]1O)C)c2O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(c3c(c1OC(=O)C)c(c(c(c3O)C)OC)C(=O)/C(=C/[C@@](C([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H](/C=C\C=C(\C(=O)N2)/C)C)O)C)O)C(=O)OC)O)C)O)(C)O)/C)O

IUPAC InChI

InChI=1S/C40H53NO14/c1-16-13-12-14-17(2)38(50)41-28-19(4)36(55-23(8)42)24-25(34(28)48)32(46)21(6)35(53-10)26(24)30(44)18(3)15-40(9,52)37(49)22(7)33(47)27(39(51)54-11)31(45)20(5)29(16)43/h12-16,20,22,27,29,31,33,37,43,45-49,52H,1-11H3,(H,41,50)/b13-12-,17-14+,18-15+/t16-,20-,22+,27-,29-,31-,33-,37+,40-/m1/s1

IUPAC InChI key

KVBRXYBSUWPYTK-JYNZOJPESA-N
F4O

wwPDB Information

Atom count

108 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-03-24

Last modified at

2020-08-07

Status

Released

Obsoleted

Not Assigned



F4O : Atoms of Molecule

Total Number of Atoms: 108
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N N N 0 0.424 -4.013 -1.355
2 CAA C C2 N Y N 0 5.172 1.335 1.678
3 CAB C C3 N Y N 0 4.941 0.141 0.945
4 CAC C C4 N Y N 0 3.838 -0.058 0.121
5 CAD C C5 N Y N 0 2.871 1.076 0.054
6 CAE C C6 N Y N 0 3.132 2.256 0.73
7 CAF C C7 N Y N 0 4.284 2.472 1.474
8 CAG C C8 N Y N 0 1.697 0.942 -0.744
9 CAH C C9 N Y N 0 0.849 1.932 -0.919
10 CAI C C10 N Y N 0 1.05 3.162 -0.266
11 CAJ C C11 N Y N 0 2.153 3.329 0.56
12 CAM C C12 N N N 0 -0.382 1.666 -1.692
13 CAO C C13 N N N 0 6.364 1.474 2.475
14 CAQ C C14 N N N 0 3.71 -1.237 -0.56
15 CAR C C15 N N N 0 2.902 -2.483 -0.411
16 CAT C C16 N N N 0 1.796 -2.547 0.109
17 CAU C C17 R N N 0 0.816 -3.751 0.017
18 CAV C C18 N N N 0 3.602 -3.768 -1.035
19 CAW C C19 S N N 0 -0.367 -3.462 0.992
20 CAX C C20 N N N 0 6.94 -0.856 0.238
21 CAY C C21 N N N 0 -0.986 4.365 -0.724
22 CBA C C22 N N N 0 -2.151 4.407 0.029
23 CBB C C23 N N N 0 -3.377 4.033 -0.52
24 CBC C C24 N N N 0 -2.153 4.789 1.487
25 CBD C C25 N N N 0 -4.61 4.107 0.166
26 CBE C C26 N N N 0 -5.327 3.005 0.495
27 CBF C C27 R N N 0 -4.811 1.683 0.158
28 CBG C C28 R N N 0 -5.782 0.61 0.467
29 CBH C C29 R N N 0 -5.549 -0.793 -0.026
30 CBI C C30 R N N 0 -4.652 -1.574 0.802
31 CBJ C C31 R N N 0 -3.523 -2.357 0.071
32 CBK C C32 R N N 0 -2.858 -3.335 1.117
33 CBL C C33 S N N 0 -1.704 -4.094 0.474
34 CBN C C34 N N N 0 -1.717 -5.519 0.921
35 CBR C C35 N N N 0 -3.558 1.433 0.904
36 CBS C C36 N N N 0 -5.182 -0.797 -1.575
37 CBX C C37 N N N 0 2.011 -0.314 -2.672
38 CBY C C38 N N N 0 1.916 -1.601 -3.45
39 CBZ C C39 N N N 0 -2.398 -1.495 -0.391
40 CCC C C40 N N N 0 -0.83 -0.755 -2.026
41 NAN N N1 N N N 0 0.25 4.248 -0.303
42 O01 O O1 N N N 0 -0.124 -4.022 2.263
43 O02 O O2 N N N 0 1.483 -4.903 0.603
44 O03 O O3 N N N 0 -7.103 1.027 0.066
45 OAK O O4 N N N 0 4.509 3.565 2.133
46 OAL O O5 N N N 0 2.462 4.49 1.163
47 OAP O O6 N N N 0 5.832 -0.811 1.139
48 OAS O O7 N N N 0 4.449 -1.324 -1.593
49 OAZ O O8 N N N 0 -1.22 4.427 -1.965
50 OBP O O9 N N N 0 -2.46 -2.62 2.302
51 OBQ O O10 N N N 0 -5.359 -2.492 1.625
52 OBV O O11 N N N 0 1.507 -0.242 -1.43
53 OBW O O12 N N N 0 2.542 0.656 -3.168
54 OCA O O13 N N N 0 -1.976 -0.617 0.325
55 OCB O O14 N N N 0 -1.854 -1.693 -1.602
56 H1 H H1 N N N 0 1.316 -4.124 -1.973
57 H2 H H2 N N N 0 -0.163 -4.93 -1.396
58 H3 H H3 N N N 0 -0.174 -3.181 -1.727
59 H4 H H4 N N N 0 -1.029 0.997 -1.125
60 H5 H H5 N N N 0 -0.904 2.604 -1.879
61 H6 H H6 N N N 0 -0.121 1.2 -2.643
62 H7 H H7 N N N 0 6.134 1.246 3.515
63 H8 H H8 N N N 0 7.126 0.785 2.111
64 H9 H H9 N N N 0 6.733 2.497 2.4
65 H10 H H10 N N N 0 1.372 -1.669 0.655
66 H11 H H11 N N N 0 2.84 -4.484 -1.342
67 H12 H H12 N N N 0 4.194 -3.474 -1.902
68 H13 H H13 N N N 0 4.253 -4.226 -0.29
69 H14 H H14 N N N 0 6.575 -0.999 -0.779
70 H15 H H15 N N N 0 7.494 0.081 0.296
71 H16 H H16 N N N 0 7.596 -1.684 0.508
72 H17 H H17 N N N 0 -3.444 3.769 -1.548
73 H18 H H18 N N N 0 -2.286 5.867 1.579
74 H19 H H19 N N N 0 -2.97 4.277 1.995
75 H20 H H20 N N N 0 -1.205 4.499 1.939
76 H21 H H21 N N N 0 -4.988 5.015 0.632
77 H22 H H22 N N N 0 -6.331 3.078 0.923
78 H23 H H23 N N N 0 -4.559 1.629 -0.904
79 H24 H H24 N N N 0 -5.86 0.514 1.61
80 H25 H H25 N N N 0 -6.545 -1.322 0.002
81 H26 H H26 N N N 0 -4.094 -0.89 1.498
82 H27 H H27 N N N 0 -3.98 -2.96 -0.763
83 H28 H H28 N N N 0 -3.598 -4.082 1.388
84 H29 H H29 N N N 0 -1.838 -4.052 -0.593
85 H30 H H30 N N N 0 -1.67 -5.559 2.009
86 H31 H H31 N N N 0 -2.635 -5.999 0.58
87 H32 H H32 N N N 0 -0.857 -6.04 0.501
88 H33 H H33 N N N 0 -3.658 1.814 1.921
89 H34 H H34 N N N 0 -3.361 0.362 0.936
90 H35 H H35 N N N 0 -2.731 1.94 0.406
91 H36 H H36 N N N 0 -4.225 -0.296 -1.724
92 H37 H H37 N N N 0 -5.113 -1.826 -1.929
93 H38 H H38 N N N 0 -5.957 -0.273 -2.134
94 H39 H H39 N N N 0 1.37 -2.341 -2.864
95 H40 H H40 N N N 0 1.391 -1.421 -4.388
96 H41 H H41 N N N 0 2.919 -1.973 -3.66
97 H42 H H42 N N N 0 -1.301 0.122 -2.47
98 H43 H H43 N N N 0 -0.236 -0.451 -1.164
99 H44 H H44 N N N 0 -0.183 -1.232 -2.763
100 H45 H H45 N N N 0 0.644 5.19 0.006
101 H46 H H46 N N N 0 2.322 -5.13 0.179
102 H47 H H47 N N N 0 -7.413 1.829 0.508
103 H48 H H48 N N N 0 5.097 4.184 1.679
104 H49 H H49 N N N 0 2.973 5.097 0.609
105 H50 H H50 N N N 0 -3.191 -2.183 2.762
106 H51 H H51 N N N 0 -4.791 -3.031 2.192
107 H52 H H52 N N N 0 0.672 -3.685 2.696
108 H53 H H53 N N N 0 -0.503 -2.371 1.064



F4O : Chemical Bonds

Total Number of Bonds: 110
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAX OAP C O sing 1.43 N N
2 C01 CAU C C sing 1.45 N N
3 CAV CAR C C sing 1.59 N N
4 OAP CAB O C sing 1.32 N N
5 CAR CAT C C doub 1.22 E N
6 CAR CAQ C C sing 1.49 N N
7 OAS CAQ O C doub 1.27 N N
8 O02 CAU O C sing 1.45 N N
9 CAU CAT C C sing 1.56 N N
10 CAU CAW C C sing 1.56 N N
11 CAQ CAC C C sing 1.37 N N
12 CAB CAC C C doub 1.39 N Y
13 CAB CAA C C sing 1.42 N Y
14 O01 CAW O C sing 1.41 N N
15 CAW CBL C C sing 1.57 N N
16 CAO CAA C C sing 1.44 N N
17 CAC CAD C C sing 1.49 N Y
18 CAA CAF C C doub 1.46 N Y
19 CBY CBX C C sing 1.51 N N
20 OBP CBK O C sing 1.44 N N
21 CBL CBK C C sing 1.52 N N
22 CBL CBN C C sing 1.49 N N
23 CAD CAG C C doub 1.43 N Y
24 CAD CAE C C sing 1.38 N Y
25 CCC OCB C O sing 1.45 N N
26 CBX OBV C O sing 1.34 N N
27 CBX OBW C O doub 1.21 N N
28 OBV CAG O C sing 1.38 N N
29 CAF CAE C C sing 1.39 N Y
30 CAF OAK C O sing 1.3 N N
31 CBK CBJ C C sing 1.58 N N
32 CAG CAH C C sing 1.32 N Y
33 CAE CAJ C C doub 1.46 N Y
34 OCB CBZ O C sing 1.34 N N
35 CBZ CBJ C C sing 1.49 N N
36 CBZ OCA C O doub 1.21 N N
37 CBJ CBI C C sing 1.56 N N
38 CAH CAM C C sing 1.48 N N
39 CAH CAI C C doub 1.41 N Y
40 CAJ OAL C O sing 1.34 N N
41 CAJ CAI C C sing 1.39 N Y
42 CBI OBQ C O sing 1.42 N N
43 CBI CBH C C sing 1.45 N N
44 CAI NAN C N sing 1.35 N N
45 CBH CBS C C sing 1.59 N N
46 CBH CBG C C sing 1.51 N N
47 NAN CAY N C sing 1.31 N N
48 O03 CBG O C sing 1.44 N N
49 CBG CBF C C sing 1.48 N N
50 CBR CBF C C sing 1.48 N N
51 CAY OAZ C O doub 1.26 N N
52 CAY CBA C C sing 1.39 N N
53 CBF CBE C C sing 1.46 N N
54 CBB CBA C C doub 1.39 E N
55 CBB CBD C C sing 1.41 N N
56 CBA CBC C C sing 1.51 N N
57 CBE CBD C C doub 1.36 Z N
58 C01 H1 C H sing 1.09 N N
59 C01 H2 C H sing 1.09 N N
60 C01 H3 C H sing 1.09 N N
61 CAM H4 C H sing 1.09 N N
62 CAM H5 C H sing 1.09 N N
63 CAM H6 C H sing 1.09 N N
64 CAO H7 C H sing 1.09 N N
65 CAO H8 C H sing 1.09 N N
66 CAO H9 C H sing 1.09 N N
67 CAT H10 C H sing 1.12 N N
68 CAV H11 C H sing 1.09 N N
69 CAV H12 C H sing 1.09 N N
70 CAV H13 C H sing 1.09 N N
71 CAX H14 C H sing 1.09 N N
72 CAX H15 C H sing 1.09 N N
73 CAX H16 C H sing 1.09 N N
74 CBB H17 C H sing 1.06 N N
75 CBC H18 C H sing 1.09 N N
76 CBC H19 C H sing 1.09 N N
77 CBC H20 C H sing 1.09 N N
78 CBD H21 C H sing 1.09 N N
79 CBE H22 C H sing 1.09 N N
80 CBF H23 C H sing 1.09 N N
81 CBG H24 C H sing 1.15 N N
82 CBH H25 C H sing 1.13 N N
83 CBI H26 C H sing 1.12 N N
84 CBJ H27 C H sing 1.13 N N
85 CBK H28 C H sing 1.09 N N
86 CBL H29 C H sing 1.08 N N
87 CBN H30 C H sing 1.09 N N
88 CBN H31 C H sing 1.09 N N
89 CBN H32 C H sing 1.09 N N
90 CBR H33 C H sing 1.09 N N
91 CBR H34 C H sing 1.09 N N
92 CBR H35 C H sing 1.09 N N
93 CBS H36 C H sing 1.09 N N
94 CBS H37 C H sing 1.09 N N
95 CBS H38 C H sing 1.09 N N
96 CBY H39 C H sing 1.09 N N
97 CBY H40 C H sing 1.09 N N
98 CBY H41 C H sing 1.09 N N
99 CCC H42 C H sing 1.09 N N
100 CCC H43 C H sing 1.09 N N
101 CCC H44 C H sing 1.09 N N
102 NAN H45 N H sing 1.07 N N
103 O02 H46 O H sing 0.97 N N
104 O03 H47 O H sing 0.97 N N
105 OAK H48 O H sing 0.97 N N
106 OAL H49 O H sing 0.97 N N
107 OBP H50 O H sing 0.97 N N
108 OBQ H51 O H sing 0.97 N N
109 O01 H52 O H sing 0.97 N N
110 CAW H53 C H sing 1.1 N N



F4O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
F4O 6m4p Open in New Window Bound ligand 2 1