Chemical Components in the PDB

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DHT : Summary

Code

DHT

One-letter code

X

Molecule name

5-ALPHA-DIHYDROTESTOSTERONE

Systematic names

ProgramVersionName
ACDLabs 10.04 (5beta,8alpha,17beta)-17-hydroxyandrostan-3-one
OpenEye OEToolkits 1.5.0 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

Formula

C19 H30 O2

Formal charge

0

Molecular weight

290.44 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C

IUPAC InChI

InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

IUPAC InChI key

NVKAWKQGWWIWPM-ABEVXSGRSA-N
DHT

wwPDB Information

Atom count

51 (21 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



DHT : Atoms of Molecule

Total Number of Atoms: 51
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 1.473 -0.559 -2.414
2 C10 C C10 S N N 0 0.308 0.076 -1.615
3 C11 C C11 N N N 0 1.675 -0.271 0.45
4 C12 C C12 N N N 0 1.698 -0.789 1.898
5 C13 C C13 S N N 0 0.572 -0.097 2.642
6 C14 C C14 S N N 0 -0.762 -0.557 1.996
7 C15 C C15 N N N 0 -1.795 -0.06 3.013
8 C16 C C16 N N N 0 -1.135 -0.405 4.376
9 C17 C C17 S N N 0 0.398 -0.468 4.111
10 C18 C C18 N N N 0 0.717 1.419 2.506
11 C19 C C19 N N N 0 0.511 1.59 -1.535
12 C2 C C2 N N N 0 1.546 0.079 -3.804
13 C3 C C3 N N N 0 0.192 -0.059 -4.464
14 C4 C C4 N N N 0 -1.024 0.408 -3.699
15 C5 C C5 S N N 0 -1.008 -0.232 -2.305
16 C6 C C6 N N N 0 -2.158 0.355 -1.483
17 C7 C C7 N N N 0 -2.152 -0.246 -0.077
18 C8 C C8 R N N 0 -0.825 0.088 0.606
19 C9 C C9 S N N 0 0.323 -0.524 -0.208
20 H11 H 1H1 N N N 0 1.3 -1.63 -2.516
21 H111 H 1H11 N N N 0 1.876 0.799 0.451
22 H112 H 2H11 N N N 0 2.451 -0.779 -0.122
23 H12 H 2H1 N N N 0 2.413 -0.392 -1.888
24 H121 H 1H12 N N N 0 2.654 -0.547 2.363
25 H122 H 2H12 N N N 0 1.542 -1.867 1.909
26 H14 H H14 N N N 0 -0.804 -1.643 1.912
27 H151 H 1H15 N N N 0 -1.945 1.014 2.917
28 H152 H 2H15 N N N 0 -2.739 -0.594 2.896
29 H161 H 1H16 N N N 0 -1.352 0.375 5.105
30 H162 H 2H16 N N N 0 -1.502 -1.366 4.737
31 H17 H H17 N N N 0 0.768 -1.48 4.278
32 H181 H 1H18 N N N 0 0.755 1.687 1.45
33 H182 H 2H18 N N N 0 -0.135 1.91 2.975
34 H183 H 3H18 N N N 0 1.636 1.742 2.996
35 H191 H 1H19 N N N 0 0.531 2.008 -2.542
36 H192 H 2H19 N N N 0 -0.308 2.037 -0.973
37 H193 H 3H19 N N N 0 1.454 1.805 -1.034
38 H21 H 1H2 N N N 0 2.301 -0.43 -4.403
39 H22 H 2H2 N N N 0 1.802 1.134 -3.71
40 H41 H 1H4 N N N 0 -1.927 0.106 -4.229
41 H42 H 2H4 N N N 0 -1.0 1.493 -3.602
42 H5 H H5 N N N 0 -1.14 -1.31 -2.397
43 H61 H 1H6 N N N 0 -3.106 0.127 -1.971
44 H62 H 2H6 N N N 0 -2.038 1.437 -1.415
45 H71 H 1H7 N N N 0 -2.265 -1.328 -0.144
46 H72 H 2H7 N N N 0 -2.976 0.172 0.5
47 H8 H H8 N N N 0 -0.701 1.169 0.67
48 H9 H H9 N N N 0 0.165 -1.6 -0.284
49 HO7 H HO7 N N N 0 0.908 0.184 5.869
50 O17 O O17 N N N 0 1.085 0.455 4.958
51 O3 O O3 N N N 0 0.086 -0.531 -5.571



DHT : Chemical Bonds

Total Number of Bonds: 54
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 1.55 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 1.51 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 1.51 N N
10 C4 C5 C C sing 1.53 N N
11 C4 H41 C H sing 1.09 N N
12 C4 H42 C H sing 1.09 N N
13 C5 C6 C C sing 1.53 N N
14 C5 C10 C C sing 1.52 N N
15 C5 H5 C H sing 1.09 N N
16 C6 C7 C C sing 1.53 N N
17 C6 H61 C H sing 1.09 N N
18 C6 H62 C H sing 1.09 N N
19 C7 C8 C C sing 1.53 N N
20 C7 H71 C H sing 1.09 N N
21 C7 H72 C H sing 1.09 N N
22 C8 C9 C C sing 1.53 N N
23 C8 C14 C C sing 1.53 N N
24 C8 H8 C H sing 1.09 N N
25 C9 C10 C C sing 1.53 N N
26 C9 C11 C C sing 1.52 N N
27 C9 H9 C H sing 1.09 N N
28 C10 C19 C C sing 1.53 N N
29 C11 C12 C C sing 1.54 N N
30 C11 H111 C H sing 1.09 N N
31 C11 H112 C H sing 1.09 N N
32 C12 C13 C C sing 1.52 N N
33 C12 H121 C H sing 1.09 N N
34 C12 H122 C H sing 1.09 N N
35 C13 C14 C C sing 1.55 N N
36 C13 C17 C C sing 1.53 N N
37 C13 C18 C C sing 1.53 N N
38 C14 C15 C C sing 1.53 N N
39 C14 H14 C H sing 1.09 N N
40 C15 C16 C C sing 1.55 N N
41 C15 H151 C H sing 1.09 N N
42 C15 H152 C H sing 1.09 N N
43 C16 C17 C C sing 1.56 N N
44 C16 H161 C H sing 1.09 N N
45 C16 H162 C H sing 1.09 N N
46 C17 O17 C O sing 1.43 N N
47 C17 H17 C H sing 1.09 N N
48 O17 HO7 O H sing 0.97 N N
49 C18 H181 C H sing 1.09 N N
50 C18 H182 C H sing 1.09 N N
51 C18 H183 C H sing 1.09 N N
52 C19 H191 C H sing 1.09 N N
53 C19 H192 C H sing 1.09 N N
54 C19 H193 C H sing 1.09 N N



DHT : Used in PDB Entries

Total Number of PDB Entries: 44
Ligand Code PDB Entry ID Type Total Distinct
DHT 1d2s Open in New Window Bound ligand 1 1
DHT 1dht Open in New Window Bound ligand 1 1
DHT 1f5f Open in New Window Bound ligand 1 1
DHT 1i37 Open in New Window Bound ligand 1 1
DHT 1i38 Open in New Window Bound ligand 1 1
DHT 1kdk Open in New Window Bound ligand 1 1
DHT 1kdm Open in New Window Bound ligand 1 1
DHT 1t5z Open in New Window Bound ligand 1 1
DHT 1t63 Open in New Window Bound ligand 1 1
DHT 1t65 Open in New Window Bound ligand 1 1
DHT 1t73 Open in New Window Bound ligand 1 1
DHT 1t74 Open in New Window Bound ligand 1 1
DHT 1t76 Open in New Window Bound ligand 1 1
DHT 1t79 Open in New Window Bound ligand 1 1
DHT 1t7f Open in New Window Bound ligand 1 1
DHT 1t7m Open in New Window Bound ligand 1 1
DHT 1t7r Open in New Window Bound ligand 1 1
DHT 1t7t Open in New Window Bound ligand 1 1
DHT 1xj7 Open in New Window Bound ligand 1 1
DHT 2ama Open in New Window Bound ligand 1 1
DHT 2pio Open in New Window Bound ligand 1 1
DHT 2pip Open in New Window Bound ligand 1 1
DHT 2piq Open in New Window Bound ligand 1 1
DHT 2pir Open in New Window Bound ligand 1 1
DHT 2pit Open in New Window Bound ligand 1 1
DHT 2piu Open in New Window Bound ligand 1 1
DHT 2piv Open in New Window Bound ligand 1 1
DHT 2piw Open in New Window Bound ligand 1 1
DHT 2pix Open in New Window Bound ligand 1 1
DHT 2pkl Open in New Window Bound ligand 1 1
DHT 2qpy Open in New Window Bound ligand 1 1
DHT 2z4j Open in New Window Bound ligand 1 1
DHT 3dey Open in New Window Bound ligand 1 1
DHT 3klm Open in New Window Bound ligand 1 1
DHT 3l3x Open in New Window Bound ligand 1 1
DHT 3l3z Open in New Window Bound ligand 1 1
DHT 4k7a Open in New Window Bound ligand 1 1
DHT 4oea Open in New Window Bound ligand 1 1
DHT 4oed Open in New Window Bound ligand 1 1
DHT 4oey Open in New Window Bound ligand 1 1
DHT 4oez Open in New Window Bound ligand 1 1
DHT 4ofr Open in New Window Bound ligand 1 1
DHT 4ofu Open in New Window Bound ligand 1 1
DHT 5jjm Open in New Window Bound ligand 4 1