|
CA4 : Summary
Code
|
CA4
|
One-letter code
|
X
|
Molecule name
|
CYPROTERONE ACETATE
|
Systematic names
|
|
Formula
|
C24 H29 Cl O4
|
Formal charge
|
0
|
Molecular weight
|
416.938 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C4C=C3C(Cl)=CC1C(CCC2(C(OC(=O)C)(C(=O)C)CCC12)C)C3(C)C5CC45 |
SMILES
|
CACTVS |
3.341 |
CC(=O)O[C]1(CC[CH]2[CH]3C=C(Cl)C4=CC(=O)[CH]5C[CH]5[C]4(C)[CH]3CC[C]12C)C(C)=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C |
Canonical SMILES
|
CACTVS |
3.341 |
CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C |
|
IUPAC InChI | InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 |
IUPAC InChI key | UWFYSQMTEOIJJG-FDTZYFLXSA-N |
|
wwPDB Information |
Atom count
|
58 (29 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAD
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2007-03-21
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
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Not Assigned
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|
|
CA4 : Atoms of Molecule
Total Number of Atoms: 58
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C4 |
N |
N |
N |
0 |
0.241 |
-1.008 |
-4.442 |
2 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-0.15 |
-2.633 |
0.887 |
3 |
C5 |
C |
C5 |
N |
N |
N |
0 |
0.544 |
-1.288 |
-3.159 |
4 |
C6 |
C |
C6 |
N |
N |
N |
0 |
0.175 |
-0.38 |
-2.061 |
5 |
C11 |
C |
C11 |
N |
N |
N |
0 |
1.118 |
-4.522 |
-0.953 |
6 |
C7 |
C |
C7 |
N |
N |
N |
0 |
0.234 |
-0.735 |
-0.766 |
7 |
C8 |
C |
C8 |
N |
N |
N |
0 |
0.677 |
-2.091 |
-0.287 |
8 |
C9 |
C |
C9 |
N |
N |
N |
0 |
0.613 |
-3.139 |
-1.439 |
9 |
C10 |
C |
C10 |
N |
N |
N |
0 |
1.28 |
-2.592 |
-2.75 |
10 |
C12 |
C |
C12 |
N |
N |
N |
0 |
0.372 |
-5.008 |
0.306 |
11 |
C13 |
C |
C13 |
N |
N |
N |
0 |
0.414 |
-3.969 |
1.44 |
12 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.524 |
-1.93 |
-5.566 |
13 |
C19 |
C |
C19 |
N |
N |
N |
0 |
2.775 |
-2.231 |
-2.535 |
14 |
C1 |
C |
C1 |
N |
N |
N |
0 |
1.25 |
-3.682 |
-3.819 |
15 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-0.029 |
-4.174 |
-4.448 |
16 |
C2 |
C |
C2 |
N |
N |
N |
0 |
0.926 |
-3.309 |
-5.235 |
17 |
O3 |
O |
O3 |
N |
N |
N |
0 |
0.388 |
-1.578 |
-6.731 |
18 |
CL6 |
CL |
CL6 |
N |
N |
N |
0 |
-0.309 |
1.259 |
-2.407 |
19 |
C18 |
C |
C18 |
N |
N |
N |
0 |
1.871 |
-3.852 |
1.972 |
20 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-0.316 |
-1.78 |
2.142 |
21 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-0.747 |
-2.783 |
3.232 |
22 |
C17 |
C |
C17 |
N |
N |
N |
0 |
-0.566 |
-4.191 |
2.62 |
23 |
C20 |
C |
C20 |
N |
N |
N |
0 |
-0.123 |
-5.214 |
3.622 |
24 |
C21 |
C |
C21 |
N |
N |
N |
0 |
0.078 |
-6.616 |
3.114 |
25 |
O20 |
O |
O20 |
N |
N |
N |
0 |
0.064 |
-4.922 |
4.803 |
26 |
O17 |
O |
O17 |
N |
N |
N |
0 |
-1.825 |
-4.672 |
2.157 |
27 |
C23 |
C |
C23 |
N |
N |
N |
0 |
-2.792 |
-4.814 |
3.111 |
28 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-4.053 |
-5.323 |
2.482 |
29 |
O23 |
O |
O23 |
N |
N |
N |
0 |
-2.671 |
-4.569 |
4.304 |
30 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.257 |
-0.092 |
-4.74 |
31 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-1.169 |
-2.809 |
0.502 |
32 |
H111 |
H |
1H11 |
N |
N |
N |
0 |
2.195 |
-4.489 |
-0.759 |
33 |
H112 |
H |
2H11 |
N |
N |
N |
0 |
0.968 |
-5.276 |
-1.734 |
34 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-0.001 |
0.0 |
0.0 |
35 |
H8 |
H |
H8 |
N |
N |
N |
0 |
1.713 |
-1.962 |
0.044 |
36 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.453 |
-3.294 |
-1.679 |
37 |
H121 |
H |
1H12 |
N |
N |
N |
0 |
-0.665 |
-5.224 |
0.02 |
38 |
H122 |
H |
2H12 |
N |
N |
N |
0 |
0.803 |
-5.959 |
0.641 |
39 |
H191 |
H |
1H19 |
N |
N |
N |
0 |
3.114 |
-1.525 |
-3.299 |
40 |
H192 |
H |
2H19 |
N |
N |
N |
0 |
2.922 |
-1.772 |
-1.552 |
41 |
H222 |
H |
2H22 |
N |
N |
N |
0 |
-0.086 |
-5.224 |
-4.711 |
42 |
H193 |
H |
3H19 |
N |
N |
N |
0 |
3.399 |
-3.127 |
-2.593 |
43 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.025 |
-4.429 |
-3.675 |
44 |
H221 |
H |
1H22 |
N |
N |
N |
0 |
-0.971 |
-3.752 |
-4.12 |
45 |
H2 |
H |
H2 |
N |
N |
N |
0 |
1.514 |
-3.806 |
-6.001 |
46 |
H151 |
H |
1H15 |
N |
N |
N |
0 |
-1.071 |
-0.998 |
2.01 |
47 |
H181 |
H |
1H18 |
N |
N |
N |
0 |
2.372 |
-2.985 |
1.532 |
48 |
H182 |
H |
2H18 |
N |
N |
N |
0 |
1.875 |
-3.738 |
3.06 |
49 |
H183 |
H |
3H18 |
N |
N |
N |
0 |
2.446 |
-4.748 |
1.717 |
50 |
H152 |
H |
2H15 |
N |
N |
N |
0 |
0.622 |
-1.288 |
2.422 |
51 |
H161 |
H |
1H16 |
N |
N |
N |
0 |
-0.127 |
-2.637 |
4.124 |
52 |
H162 |
H |
2H16 |
N |
N |
N |
0 |
-1.788 |
-2.598 |
3.519 |
53 |
H211 |
H |
1H21 |
N |
N |
N |
0 |
-0.862 |
-6.998 |
2.71 |
54 |
H212 |
H |
2H21 |
N |
N |
N |
0 |
0.85 |
-6.617 |
2.341 |
55 |
H213 |
H |
3H21 |
N |
N |
N |
0 |
0.399 |
-7.263 |
3.935 |
56 |
H241 |
H |
1H24 |
N |
N |
N |
0 |
-3.874 |
-6.303 |
2.033 |
57 |
H242 |
H |
2H24 |
N |
N |
N |
0 |
-4.406 |
-4.613 |
1.731 |
58 |
H243 |
H |
3H24 |
N |
N |
N |
0 |
-4.825 |
-5.428 |
3.251 |
CA4 : Chemical Bonds
Total Number of Bonds: 62
CA4 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
CA4 |
2oz7 |
Bound ligand
|
1 |
1 |
|