Chemical Components in the PDB

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ANY : Summary

Code

ANY

One-letter code

X

Molecule name

2-METHYL-BUTYRIC ACID 3-(3-FORMYLAMINO-2-HYDROXY-BENZOYLAMINO)-8-HEPTYL-2,6-DIMETHYL-4,9-DIOXO-[1,5]DIOXONAN-7-YL ESTER

Synonyms

ANTIMYCIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,3S,6S,7R,8R)-3-({[3-(formylamino)-2-hydroxyphenyl]carbonyl}amino)-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl (2R)-2-methylbutanoate (non-preferred name)
OpenEye OEToolkits 1.5.0 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2R)-2-methylbutanoate

Formula

C29 H42 N2 O9

Formal charge

0

Molecular weight

562.652 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CNc1cccc(c1O)C(=O)NC2C(=O)OC(C(OC(=O)C(C)CC)C(C(=O)OC2C)CCCCCCC)C
SMILES CACTVS 3.341 CCCCCCC[CH]1[CH](OC(=O)[CH](C)CC)[CH](C)OC(=O)[CH](NC(=O)c2cccc(NC=O)c2O)[CH](C)OC1=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)C(C)CC
Canonical SMILES CACTVS 3.341 CCCCCCC[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)[C@H](C)CC

IUPAC InChI

InChI=1S/C29H42N2O9/c1-6-8-9-10-11-13-21-25(40-27(35)17(3)7-2)19(5)39-29(37)23(18(4)38-28(21)36)31-26(34)20-14-12-15-22(24(20)33)30-16-32/h12,14-19,21,23,25,33H,6-11,13H2,1-5H3,(H,30,32)(H,31,34)/t17-,18-,19+,21-,23+,25+/m1/s1

IUPAC InChI key

BSSBWOQOFMLGAF-GMRPKDQWSA-N
ANY

wwPDB Information

Atom count

82 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-06-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



ANY : 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 C1 C C1 N Y N 0 0.022 0.257 -4.971
2 C2 C C2 N Y N 0 0.448 1.481 -5.48
3 C3 C C3 N Y N 0 0.78 2.513 -4.616
4 C4 C C4 N Y N 0 0.684 2.335 -3.246
5 C5 C C5 N Y N 0 0.258 1.131 -2.728
6 C6 C C6 N Y N 0 -0.079 0.081 -3.586
7 C7 C C7 N N N 0 -0.536 -1.209 -3.035
8 N1 N N1 N N N 0 0.547 1.668 -6.866
9 N2 N N2 N N N 0 -0.628 -1.376 -1.701
10 O1 O O1 N N N 0 -0.303 -0.756 -5.814
11 O3 O O3 N N N 0 -0.83 -2.12 -3.784
12 C9 C C9 S N N 0 -1.081 -2.657 -1.153
13 C10 C C10 R N N 0 0.001 -3.219 -0.227
14 O4 O O4 N N N 0 -2.747 -1.38 0.229
15 O5 O O5 N N N 0 0.214 -2.25 0.84
16 C11 C C11 S N N 0 -2.043 -0.135 0.368
17 C12 C C12 R N N 0 -1.343 -0.079 1.736
18 C13 C C13 R N N 0 0.168 0.127 1.458
19 C14 C C14 N N N 0 0.541 -0.985 0.487
20 O6 O O6 N N N 0 1.104 -0.751 -0.555
21 C15 C C15 N N N 0 0.972 -0.004 2.754
22 C16 C C16 N N N 0 2.463 0.145 2.447
23 C20 C C20 N N N 0 -2.36 -2.449 -0.415
24 O7 O O7 N N N 0 -3.13 -3.38 -0.412
25 O8 O O8 N N N 0 -1.861 1.03 2.516
26 C21 C C21 N N N 0 -2.885 0.836 3.362
27 C22 C C22 R N N 0 -3.422 1.988 4.171
28 C26 C C26 N N N 0 1.299 -3.423 -1.011
29 O9 O O9 N N N 0 -3.376 -0.262 3.474
30 C27 C C27 N N N 0 -3.036 1.023 0.258
31 C23 C C23 N N N 0 -4.578 1.5 5.048
32 C17 C C17 N N N 0 3.266 0.014 3.743
33 C8 C C8 N N N 0 1.513 2.461 -7.371
34 C24 C C24 N N N 0 -5.124 2.67 5.869
35 C25 C C25 N N N 0 -2.311 2.549 5.06
36 C18 C C18 N N N 0 4.757 0.164 3.436
37 O2 O O2 N N N 0 2.36 2.928 -6.639
38 C19 C C19 N N N 0 5.56 0.032 4.731
39 C28 C C28 N N N 0 7.052 0.183 4.424
40 C29 C C29 N N N 0 7.855 0.051 5.72
41 H3 H H3 N N N 0 1.114 3.46 -5.013
42 H4 H H4 N N N 0 0.944 3.144 -2.58
43 H5 H H5 N N N 0 0.185 0.999 -1.659
44 H9 H H9 N N N 0 -1.251 -3.357 -1.972
45 HN1 H HN1 N N N 0 -0.078 1.227 -7.461
46 HN2 H HN2 N N N 0 -0.394 -0.649 -1.103
47 HO1 H HO1 N N N 0 0.506 -1.262 -5.968
48 H10 H H10 N N N 0 -0.329 -4.168 0.194
49 H11 H H11 N N N 0 -1.298 -0.049 -0.422
50 H12 H H12 N N N 0 -1.499 -1.016 2.272
51 H13 H H13 N N N 0 0.341 1.102 1.003
52 H151 H 1H15 N N N 0 0.789 -0.983 3.197
53 H152 H 2H15 N N N 0 0.664 0.773 3.453
54 H161 H 1H16 N N N 0 2.646 1.124 2.004
55 H162 H 2H16 N N N 0 2.77 -0.632 1.748
56 H22 H H22 N N N 0 -3.78 2.768 3.5
57 H261 H 1H26 N N N 0 2.065 -3.823 -0.347
58 H262 H 2H26 N N N 0 1.124 -4.124 -1.827
59 H263 H 3H26 N N N 0 1.632 -2.468 -1.417
60 H271 H 1H27 N N N 0 -3.532 0.985 -0.711
61 H272 H 2H27 N N N 0 -3.779 0.941 1.05
62 H273 H 3H27 N N N 0 -2.503 1.969 0.356
63 H231 H 1H23 N N N 0 -5.37 1.1 4.415
64 H232 H 2H23 N N N 0 -4.22 0.72 5.719
65 H171 H 1H17 N N N 0 3.083 -0.964 4.186
66 H172 H 2H17 N N N 0 2.959 0.792 4.441
67 H8 H H8 N N N 0 1.534 2.679 -8.429
68 H241 H 1H24 N N N 0 -5.947 2.322 6.494
69 H242 H 2H24 N N N 0 -4.331 3.07 6.502
70 H243 H 3H24 N N N 0 -5.481 3.45 5.198
71 H251 H 1H25 N N N 0 -1.953 1.769 5.731
72 H252 H 2H25 N N N 0 -1.487 2.897 4.435
73 H191 H 1H19 N N N 0 5.378 -0.946 5.174
74 H253 H 3H25 N N N 0 -2.699 3.383 5.645
75 H181 H 1H18 N N N 0 4.94 1.143 2.993
76 H182 H 2H18 N N N 0 5.065 -0.613 2.737
77 H192 H 2H19 N N N 0 5.253 0.81 5.43
78 H281 H 1H28 N N N 0 7.235 1.162 3.981
79 H282 H 2H28 N N N 0 7.359 -0.594 3.726
80 H291 H 1H29 N N N 0 8.917 0.158 5.501
81 H292 H 2H29 N N N 0 7.547 0.829 6.419
82 H293 H 3H29 N N N 0 7.672 -0.927 6.163



ANY : Chemical Bonds

Total Number of Bonds: 83
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C1 C6 C C sing 1.4 N Y
3 C1 O1 C O sing 1.36 N N
4 C2 C3 C C sing 1.39 N Y
5 C2 N1 C N sing 1.4 N N
6 C3 C4 C C doub 1.38 N Y
7 C3 H3 C H sing 1.08 N N
8 C4 C5 C C sing 1.38 N Y
9 C4 H4 C H sing 1.08 N N
10 C5 C6 C C doub 1.4 N Y
11 C5 H5 C H sing 1.08 N N
12 C6 C7 C C sing 1.48 N N
13 C7 N2 C N sing 1.35 N N
14 C7 O3 C O doub 1.22 N N
15 N1 C8 N C sing 1.35 N N
16 N1 HN1 N H sing 0.97 N N
17 N2 C9 N C sing 1.47 N N
18 N2 HN2 N H sing 0.97 N N
19 O1 HO1 O H sing 0.97 N N
20 C9 C10 C C sing 1.53 N N
21 C9 C20 C C sing 1.49 N N
22 C9 H9 C H sing 1.09 N N
23 C10 O5 C O sing 1.46 N N
24 C10 C26 C C sing 1.53 N N
25 C10 H10 C H sing 1.09 N N
26 O4 C11 O C sing 1.44 N N
27 O4 C20 O C sing 1.31 N N
28 O5 C14 O C sing 1.35 N N
29 C11 C12 C C sing 1.54 N N
30 C11 C27 C C sing 1.53 N N
31 C11 H11 C H sing 1.09 N N
32 C12 C13 C C sing 1.55 N N
33 C12 O8 C O sing 1.45 N N
34 C12 H12 C H sing 1.09 N N
35 C13 C14 C C sing 1.52 N N
36 C13 C15 C C sing 1.53 N N
37 C13 H13 C H sing 1.09 N N
38 C14 O6 C O doub 1.21 N N
39 C15 C16 C C sing 1.53 N N
40 C15 H151 C H sing 1.09 N N
41 C15 H152 C H sing 1.09 N N
42 C16 C17 C C sing 1.53 N N
43 C16 H161 C H sing 1.09 N N
44 C16 H162 C H sing 1.09 N N
45 C20 O7 C O doub 1.21 N N
46 O8 C21 O C sing 1.34 N N
47 C21 C22 C C sing 1.51 N N
48 C21 O9 C O doub 1.21 N N
49 C22 C23 C C sing 1.53 N N
50 C22 C25 C C sing 1.53 N N
51 C22 H22 C H sing 1.09 N N
52 C26 H261 C H sing 1.09 N N
53 C26 H262 C H sing 1.09 N N
54 C26 H263 C H sing 1.09 N N
55 C27 H271 C H sing 1.09 N N
56 C27 H272 C H sing 1.09 N N
57 C27 H273 C H sing 1.09 N N
58 C23 C24 C C sing 1.53 N N
59 C23 H231 C H sing 1.09 N N
60 C23 H232 C H sing 1.09 N N
61 C17 C18 C C sing 1.53 N N
62 C17 H171 C H sing 1.09 N N
63 C17 H172 C H sing 1.09 N N
64 C8 O2 C O doub 1.21 N N
65 C8 H8 C H sing 1.08 N N
66 C24 H241 C H sing 1.09 N N
67 C24 H242 C H sing 1.09 N N
68 C24 H243 C H sing 1.09 N N
69 C25 H251 C H sing 1.09 N N
70 C25 H252 C H sing 1.09 N N
71 C25 H253 C H sing 1.09 N N
72 C18 C19 C C sing 1.53 N N
73 C18 H181 C H sing 1.09 N N
74 C18 H182 C H sing 1.09 N N
75 C19 C28 C C sing 1.53 N N
76 C19 H191 C H sing 1.09 N N
77 C19 H192 C H sing 1.09 N N
78 C28 C29 C C sing 1.53 N N
79 C28 H281 C H sing 1.09 N N
80 C28 H282 C H sing 1.09 N N
81 C29 H291 C H sing 1.09 N N
82 C29 H292 C H sing 1.09 N N
83 C29 H293 C H sing 1.09 N N



ANY : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
ANY 1ppj Open in New Window Bound ligand 2 1
ANY 3h1i Open in New Window Bound ligand 2 1