Chemical Components in the PDB

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PRB : Summary

Code

PRB

One-letter code

X

Molecule name

13-ACETYLPHORBOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl acetate

Formula

C22 H30 O7

Formal charge

0

Molecular weight

406.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=CC2C3(O)C(C)C(O)C4(OC(=O)C)C(C3C=C(CO)CC12O)C4(C)C)C
SMILES CACTVS 3.341 C[CH]1[CH](O)[C]2(OC(C)=O)[CH]([CH]3C=C(CO)C[C]4(O)[CH](C=C(C)C4=O)[C]13O)C2(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C)O
Canonical SMILES CACTVS 3.341 C[C@@H]1[C@@H](O)[C@]2(OC(C)=O)[C@H]([C@@H]3C=C(CO)C[C@@]4(O)[C@@H](C=C(C)C4=O)[C@@]13O)C2(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C)O

IUPAC InChI

InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1

IUPAC InChI key

SDSVJYOOAPRSDA-RPCQODIISA-N
PRB

wwPDB Information

Atom count

59 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



PRB : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 1.685 1.222 2.321
2 C2 C C2 N N N 0 1.979 0.63 3.483
3 C3 C C3 N N N 0 1.012 -0.42 3.823
4 O3 O O3 N N N 0 0.929 -1.024 4.875
5 C4 C C4 R N N 0 0.139 -0.605 2.6
6 O4 O O4 N N N 0 0.606 -1.761 1.903
7 C5 C C5 N N N 0 -1.311 -0.802 2.919
8 C6 C C6 N N N 0 -2.242 0.068 2.157
9 C7 C C7 N N N 0 -2.138 0.339 0.9
10 C8 C C8 S N N 0 -1.067 -0.216 0.024
11 C9 C C9 S N N 0 0.277 0.476 0.293
12 O9 O O9 N N N 0 0.197 1.786 -0.29
13 C10 C C10 S N N 0 0.42 0.64 1.774
14 C11 C C11 R N N 0 1.347 -0.309 -0.443
15 C12 C C12 R N N 0 1.19 -0.104 -1.954
16 O12 O O12 N N N 0 1.944 -1.106 -2.641
17 C13 C C13 S N N 0 -0.236 -0.107 -2.448
18 C14 C C14 R N N 0 -1.397 -0.121 -1.453
19 C15 C C15 N N N 0 -1.139 -1.326 -2.36
20 C16 C C16 N N N 0 -2.12 -1.54 -3.526
21 C17 C C17 N N N 0 -0.576 -2.617 -1.772
22 O20 O O20 N N N 0 -4.159 1.499 2.023
23 C18 C C18 N N N 0 2.762 0.138 -0.065
24 C19 C C19 N N N 0 3.176 0.984 4.329
25 C20 C C20 N N N 0 -3.385 0.691 2.912
26 OA1 O OA1 N N N 0 -0.454 0.731 -3.621
27 H1 H H1 N N N 0 2.271 2.012 1.871
28 CA1 C CA1 N N N 0 0.507 0.851 -4.549
29 OA2 O OA2 N N N 0 1.555 0.265 -4.412
30 CA2 C CA2 N N N 0 0.282 1.718 -5.761
31 HO4 H HO4 N N N 0 0.464 -2.516 2.49
32 H51 H 1H5 N N N 0 -1.454 -0.612 3.98
33 H52 H 2H5 N N N 0 -1.565 -1.839 2.712
34 H7 H H7 N N N 0 -2.862 1.003 0.459
35 H8 H H8 N N N 0 -0.948 -1.258 0.303
36 HO9 H HO9 N N N 0 1.017 2.245 -0.062
37 H10 H H10 N N N 0 -0.373 1.373 2.065
38 H11 H H11 N N N 0 1.252 -1.375 -0.219
39 H12 H H12 N N N 0 1.637 0.87 -2.204
40 HO12 H 2HO1 N N N 0 2.866 -0.997 -2.37
41 H14 H H14 N N N 0 -2.255 0.514 -1.698
42 H161 H 1H16 N N N 0 -2.712 -2.437 -3.343
43 H162 H 2H16 N N N 0 -2.783 -0.678 -3.606
44 H163 H 3H16 N N N 0 -1.562 -1.656 -4.455
45 H171 H 1H17 N N N 0 -1.339 -3.395 -1.809
46 H172 H 2H17 N N N 0 0.291 -2.932 -2.351
47 H173 H 3H17 N N N 0 -0.281 -2.446 -0.737
48 H181 H 1H18 N N N 0 3.49 -0.431 -0.642
49 H182 H 2H18 N N N 0 2.878 1.2 -0.281
50 H183 H 3H18 N N N 0 2.926 -0.035 0.998
51 H191 H 1H19 N N N 0 3.188 0.358 5.222
52 H192 H 2H19 N N N 0 4.088 0.817 3.757
53 H193 H 3H19 N N N 0 3.117 2.032 4.622
54 H201 H 1H20 N N N 0 -4.015 -0.093 3.331
55 H202 H 2H20 N N N 0 -2.993 1.311 3.718
56 HO20 H 0HO2 N N N 0 -4.879 1.879 2.545
57 HA21 H 1HA2 N N N 0 1.167 1.692 -6.396
58 HA22 H 2HA2 N N N 0 -0.576 1.344 -6.319
59 HA23 H 3HA2 N N N 0 0.091 2.743 -5.444



PRB : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.34 N N
2 C1 C10 C C sing 1.5 N N
3 C1 H1 C H sing 1.08 N N
4 C2 C3 C C sing 1.47 N N
5 C2 C19 C C sing 1.51 N N
6 C3 O3 C O doub 1.22 N N
7 C3 C4 C C sing 1.51 N N
8 C4 O4 C O sing 1.43 N N
9 C4 C5 C C sing 1.5 N N
10 C4 C10 C C sing 1.52 N N
11 O4 HO4 O H sing 0.97 N N
12 C5 C6 C C sing 1.48 N N
13 C5 H51 C H sing 1.09 N N
14 C5 H52 C H sing 1.09 N N
15 C6 C7 C C doub 1.29 N N
16 C6 C20 C C sing 1.5 N N
17 C7 C8 C C sing 1.49 N N
18 C7 H7 C H sing 1.08 N N
19 C8 C9 C C sing 1.54 N N
20 C8 C14 C C sing 1.52 N N
21 C8 H8 C H sing 1.09 N N
22 C9 O9 C O sing 1.44 N N
23 C9 C10 C C sing 1.5 N N
24 C9 C11 C C sing 1.52 N N
25 O9 HO9 O H sing 0.97 N N
26 C10 H10 C H sing 1.12 N N
27 C11 C12 C C sing 1.53 N N
28 C11 C18 C C sing 1.53 N N
29 C11 H11 C H sing 1.09 N N
30 C12 O12 C O sing 1.43 N N
31 C12 C13 C C sing 1.51 N N
32 C12 H12 C H sing 1.1 N N
33 O12 HO12 O H sing 0.97 N N
34 C13 C14 C C sing 1.53 N N
35 C13 C15 C C sing 1.52 N N
36 C13 OA1 C O sing 1.46 N N
37 C14 C15 C C sing 1.53 N N
38 C14 H14 C H sing 1.1 N N
39 C15 C16 C C sing 1.54 N N
40 C15 C17 C C sing 1.53 N N
41 C16 H161 C H sing 1.09 N N
42 C16 H162 C H sing 1.09 N N
43 C16 H163 C H sing 1.09 N N
44 C17 H171 C H sing 1.09 N N
45 C17 H172 C H sing 1.09 N N
46 C17 H173 C H sing 1.09 N N
47 C18 H181 C H sing 1.09 N N
48 C18 H182 C H sing 1.09 N N
49 C18 H183 C H sing 1.09 N N
50 C19 H191 C H sing 1.09 N N
51 C19 H192 C H sing 1.09 N N
52 C19 H193 C H sing 1.09 N N
53 C20 O20 C O sing 1.43 N N
54 C20 H201 C H sing 1.09 N N
55 C20 H202 C H sing 1.09 N N
56 O20 HO20 O H sing 0.97 N N
57 OA1 CA1 O C sing 1.34 N N
58 CA1 OA2 C O doub 1.21 N N
59 CA1 CA2 C C sing 1.51 N N
60 CA2 HA21 C H sing 1.09 N N
61 CA2 HA22 C H sing 1.09 N N
62 CA2 HA23 C H sing 1.09 N N



PRB : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PRB 1ptr Open in New Window Bound ligand 1 1