Chemical Components in the PDB

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STR : Summary

Code

STR

One-letter code

X

Molecule name

PROGESTERONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (14beta,17alpha)-pregn-4-ene-3,20-dione
OpenEye OEToolkits 1.5.0 (8S,9S,10R,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Formula

C21 H30 O2

Formal charge

0

Molecular weight

314.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C4C=C2C(C1CCC3(C(C(=O)C)CCC3C1CC2)C)(C)CC4
SMILES CACTVS 3.341 CC(=O)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Canonical SMILES CACTVS 3.341 CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C

IUPAC InChI

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1

IUPAC InChI key

RJKFOVLPORLFTN-LEKSSAKUSA-N
STR

wwPDB Information

Atom count

53 (23 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



STR : Atoms of Molecule

Total Number of Atoms: 53
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 1.622 -0.215 -2.831
2 C2 C C2 N N N 0 1.589 0.203 -4.3
3 C3 C C3 N N N 0 0.277 -0.285 -4.882
4 O3 O O3 N N N 0 0.233 -0.907 -5.923
5 C4 C C4 N N N 0 -0.934 0.032 -4.12
6 C5 C C5 N N N 0 -0.85 0.322 -2.822
7 C6 C C6 N N N 0 -2.136 0.659 -2.089
8 C7 C C7 N N N 0 -2.195 -0.157 -0.797
9 C8 C C8 S N N 0 -0.93 0.107 0.023
10 C9 C C9 S N N 0 0.294 -0.418 -0.738
11 C10 C C10 R N N 0 0.439 0.343 -2.06
12 C11 C C11 N N N 0 1.583 -0.272 0.065
13 C12 C C12 N N N 0 1.46 -0.913 1.457
14 C13 C C13 S N N 0 0.262 -0.293 2.163
15 C14 C C14 S N N 0 -1.008 -0.641 1.341
16 C15 C C15 N N N 0 -2.125 -0.201 2.293
17 C16 C C16 N N N 0 -1.617 -0.69 3.676
18 C17 C C17 S N N 0 -0.076 -0.8 3.561
19 C18 C C18 N N N 0 0.402 1.229 2.18
20 C19 C C19 N N N 0 0.752 1.797 -1.7
21 C20 C C20 N N N 0 0.587 0.06 4.605
22 O20 O O20 N N N 0 0.013 1.027 5.044
23 C21 C C21 N N N 0 1.968 -0.284 5.1
24 H11 H 1H1 N N N 0 1.604 -1.303 -2.771
25 H12 H 2H1 N N N 0 2.545 0.148 -2.378
26 H21 H 1H2 N N N 0 2.424 -0.251 -4.834
27 H22 H 2H2 N N N 0 1.646 1.289 -4.377
28 H4 H H4 N N N 0 -1.896 0.032 -4.612
29 H61 H 1H6 N N N 0 -2.991 0.41 -2.718
30 H62 H 2H6 N N N 0 -2.153 1.722 -1.85
31 H71 H 1H7 N N N 0 -2.257 -1.218 -1.039
32 H72 H 2H7 N N N 0 -3.072 0.136 -0.22
33 H8 H H8 N N N 0 -0.823 1.176 0.208
34 H9 H H9 N N N 0 0.128 -1.474 -0.953
35 H111 H 1H11 N N N 0 2.397 -0.753 -0.476
36 H112 H 2H11 N N N 0 1.812 0.786 0.181
37 H121 H 1H12 N N N 0 1.274 -1.983 1.358
38 H122 H 2H12 N N N 0 2.375 -0.745 2.025
39 H151 H 1H15 N N N 0 -3.066 -0.686 2.034
40 H14 H H14 N N N 0 -1.062 -1.715 1.163
41 H152 H 2H15 N N N 0 -2.234 0.883 2.284
42 H161 H 1H16 N N N 0 -2.045 -1.666 3.908
43 H162 H 2H16 N N N 0 -1.884 0.029 4.449
44 H17 H H17 N N N 0 0.237 -1.838 3.674
45 H181 H 1H18 N N N 0 1.26 1.509 2.792
46 H182 H 2H18 N N N 0 0.547 1.592 1.163
47 H183 H 3H18 N N N 0 -0.501 1.673 2.599
48 H191 H 1H19 N N N 0 0.796 2.395 -2.61
49 H192 H 2H19 N N N 0 -0.029 2.185 -1.047
50 H193 H 3H19 N N N 0 1.712 1.845 -1.186
51 H211 H 1H21 N N N 0 2.28 0.446 5.845
52 H212 H 2H21 N N N 0 1.955 -1.278 5.548
53 H213 H 3H21 N N N 0 2.667 -0.271 4.264



STR : Chemical Bonds

Total Number of Bonds: 56
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C1 C10 C C sing 1.52 N N
3 C1 H11 C H sing 1.09 N N
4 C1 H12 C H sing 1.09 N N
5 C2 C3 C C sing 1.52 N N
6 C2 H21 C H sing 1.09 N N
7 C2 H22 C H sing 1.09 N N
8 C3 O3 C O doub 1.21 N N
9 C3 C4 C C sing 1.47 N N
10 C4 C5 C C doub 1.33 N N
11 C4 H4 C H sing 1.08 N N
12 C5 C6 C C sing 1.52 N N
13 C5 C10 C C sing 1.5 N N
14 C6 C7 C C sing 1.53 N N
15 C6 H61 C H sing 1.09 N N
16 C6 H62 C H sing 1.09 N N
17 C7 C8 C C sing 1.53 N N
18 C7 H71 C H sing 1.09 N N
19 C7 H72 C H sing 1.09 N N
20 C8 C9 C C sing 1.53 N N
21 C8 C14 C C sing 1.52 N N
22 C8 H8 C H sing 1.09 N N
23 C9 C10 C C sing 1.53 N N
24 C9 C11 C C sing 1.53 N N
25 C9 H9 C H sing 1.09 N N
26 C10 C19 C C sing 1.53 N N
27 C11 C12 C C sing 1.54 N N
28 C11 H111 C H sing 1.09 N N
29 C11 H112 C H sing 1.09 N N
30 C12 C13 C C sing 1.52 N N
31 C12 H121 C H sing 1.09 N N
32 C12 H122 C H sing 1.09 N N
33 C13 C14 C C sing 1.55 N N
34 C13 C17 C C sing 1.53 N N
35 C13 C18 C C sing 1.53 N N
36 C14 C15 C C sing 1.53 N N
37 C14 H14 C H sing 1.09 N N
38 C15 C16 C C sing 1.55 N N
39 C15 H151 C H sing 1.09 N N
40 C15 H152 C H sing 1.09 N N
41 C16 C17 C C sing 1.55 N N
42 C16 H161 C H sing 1.09 N N
43 C16 H162 C H sing 1.09 N N
44 C17 C20 C C sing 1.51 N N
45 C17 H17 C H sing 1.09 N N
46 C18 H181 C H sing 1.09 N N
47 C18 H182 C H sing 1.09 N N
48 C18 H183 C H sing 1.09 N N
49 C19 H191 C H sing 1.09 N N
50 C19 H192 C H sing 1.09 N N
51 C19 H193 C H sing 1.09 N N
52 C20 O20 C O doub 1.21 N N
53 C20 C21 C C sing 1.51 N N
54 C21 H211 C H sing 1.09 N N
55 C21 H212 C H sing 1.09 N N
56 C21 H213 C H sing 1.09 N N



STR : Used in PDB Entries

Total Number of PDB Entries: 34
Ligand Code PDB Entry ID Type Total Distinct
STR 1a28 Open in New Window Bound ligand 2 1
STR 1dbb Open in New Window Bound ligand 1 1
STR 1h60 Open in New Window Bound ligand 1 1
STR 1mrq Open in New Window Bound ligand 1 1
STR 1w0f Open in New Window Bound ligand 1 1
STR 1ya3 Open in New Window Bound ligand 3 1
STR 2aa5 Open in New Window Bound ligand 2 1
STR 2aa6 Open in New Window Bound ligand 2 1
STR 2aba Open in New Window Bound ligand 1 1
STR 2hzq Open in New Window Bound ligand 1 1
STR 2o5y Open in New Window Bound ligand 1 1
STR 3cot Open in New Window Bound ligand 2 1
STR 4bb2 Open in New Window Bound ligand 1 1
STR 4fn9 Open in New Window Bound ligand 2 1
STR 4j6c Open in New Window Bound ligand 2 1
STR 4l1w Open in New Window Bound ligand 2 1
STR 4l1x Open in New Window Bound ligand 2 1
STR 4ltw Open in New Window Bound ligand 1 1
STR 4nkx Open in New Window Bound ligand 4 1
STR 4r21 Open in New Window Bound ligand 2 1
STR 4y8w Open in New Window Bound ligand 3 1
STR 5a1p Open in New Window Bound ligand 1 1
STR 5a1r Open in New Window Bound ligand 1 1
STR 5lur Open in New Window Bound ligand 2 1
STR 5mlm Open in New Window Bound ligand 1 1
STR 6f88 Open in New Window Bound ligand 2 1
STR 6f8c Open in New Window Bound ligand 2 1
STR 6gsd Open in New Window Bound ligand 1 1
STR 6hgk Open in New Window Bound ligand 1 1
STR 7raf Open in New Window Bound ligand 1 1
STR 8fw8 Open in New Window Bound ligand 3 1
STR 8gl7 Open in New Window Bound ligand 1 1
STR 8w4b Open in New Window Bound ligand 1 1
STR 8w4c Open in New Window Bound ligand 1 1