Chemical Components in the PDB

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NTH : Summary

Code

NTH

One-letter code

X

Molecule name

SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid
OpenEye OEToolkits 1.5.0 4-[[(8R,9S,10R,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxo-butanoic acid

Formula

C22 H30 O5

Formal charge

0

Molecular weight

374.471 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
SMILES CACTVS 3.341 C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2OC(=O)CCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=CC(=O)CCC34
Canonical SMILES CACTVS 3.341 C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@H]2OC(=O)CCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@H]34

IUPAC InChI

InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1

IUPAC InChI key

IRQUJNVGEAJGSD-KIEDKLRZSA-N
NTH

wwPDB Information

Atom count

57 (27 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



NTH : Atoms of Molecule

Total Number of Atoms: 57
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 -1.717 -1.089 -4.037
2 C2 C C2 N N N 0 -2.03 -1.066 -5.533
3 C3 C C3 N N N 0 -1.793 0.347 -6.026
4 O3 O O3 N N N 0 -2.618 0.939 -6.691
5 C4 C C4 N N N 0 -0.513 0.961 -5.656
6 C5 C C5 N N N 0 0.168 0.499 -4.609
7 C6 C C6 N N N 0 1.494 1.162 -4.283
8 C7 C C7 N N N 0 1.516 1.504 -2.792
9 C8 C C8 R N N 0 1.246 0.233 -1.982
10 C9 C C9 S N N 0 -0.18 -0.252 -2.27
11 C10 C C10 R N N 0 -0.286 -0.627 -3.754
12 C11 C C11 N N N 0 -0.549 -1.466 -1.421
13 C12 C C12 N N N 0 -0.34 -1.195 0.077
14 C13 C C13 S N N 0 1.112 -0.803 0.261
15 C14 C C14 S N N 0 1.323 0.54 -0.485
16 C15 C C15 N N N 0 2.697 0.984 0.03
17 C16 C C16 N N N 0 2.631 0.637 1.542
18 C17 C C17 R N N 0 1.56 -0.489 1.684
19 O17 O O17 N N N 0 0.432 -0.016 2.465
20 C18 C C18 N N N 0 2.019 -1.878 -0.341
21 C20 C C20 N N N 0 0.415 -0.193 3.796
22 O20 O O20 N N N 0 1.339 -0.746 4.343
23 C21 C C21 N N N 0 -0.525 -0.026 6.084
24 C22 C C22 N N N 0 -0.756 0.298 4.606
25 C23 C C23 N N N 0 -1.697 0.464 6.895
26 O23 O O23 N N N 0 -2.621 1.017 6.347
27 O24 O O24 N N N 0 -1.714 0.287 8.225
28 H11 H H11 N N N 0 -2.412 -0.427 -3.52
29 H12 H H12 N N N 0 -1.849 -2.103 -3.662
30 H21 H H21 N N N 0 -3.07 -1.347 -5.698
31 H22 H H22 N N N 0 -1.371 -1.757 -6.059
32 H7 H H7 N N N 0 -0.125 1.789 -6.231
33 H61 H H61 N N N 0 1.6 2.075 -4.87
34 H62 H H62 N N N 0 2.311 0.479 -4.514
35 H71 H H71 N N N 0 0.745 2.244 -2.576
36 H72 H H72 N N N 0 2.493 1.906 -2.524
37 H8 H H8 N N N 0 1.964 -0.539 -2.254
38 H9 H H9 N N N 0 -0.88 0.555 -2.057
39 H10 H H10 N N N 0 0.382 -1.467 -3.939
40 H111 H 1H11 N N N 0 0.072 -2.31 -1.72
41 H112 H 2H11 N N N 0 -1.595 -1.717 -1.595
42 H121 H 1H12 N N N 0 -0.557 -2.096 0.65
43 H122 H 2H12 N N N 0 -0.989 -0.382 0.401
44 H14 H H14 N N N 0 0.56 1.267 -0.207
45 H151 H 1H15 N N N 0 3.492 0.421 -0.459
46 H152 H 2H15 N N N 0 2.836 2.055 -0.114
47 H161 H 1H16 N N N 0 3.601 0.278 1.887
48 H162 H 2H16 N N N 0 2.332 1.516 2.114
49 H17 H H17 N N N 0 2.0 -1.37 2.152
50 H181 H 1H18 N N N 0 1.752 -2.033 -1.387
51 H182 H 2H18 N N N 0 3.058 -1.555 -0.275
52 H183 H 3H18 N N N 0 1.892 -2.81 0.208
53 H221 H 1H22 N N N 0 -0.425 -1.105 6.207
54 H222 H 2H22 N N N 0 0.384 0.464 6.426
55 H211 H 1H21 N N N 0 -0.856 1.376 4.483
56 H212 H 2H21 N N N 0 -1.666 -0.193 4.264
57 H24 H H24 N N N 0 -2.465 0.602 8.745



NTH : Chemical Bonds

Total Number of Bonds: 60
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 1.53 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 H7 C H sing 1.08 N N
12 C5 C6 C C sing 1.52 N N
13 C5 C10 C C sing 1.48 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 1.53 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 H10 C H sing 1.09 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 1.52 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 1.56 N N
42 C16 H161 C H sing 1.09 N N
43 C16 H162 C H sing 1.09 N N
44 C17 O17 C O sing 1.45 N N
45 C17 H17 C H sing 1.09 N N
46 O17 C20 O C sing 1.34 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 C20 O20 C O doub 1.21 N N
51 C20 C22 C C sing 1.51 N N
52 C21 C22 C C sing 1.53 N N
53 C21 C23 C C sing 1.51 N N
54 C21 H221 C H sing 1.09 N N
55 C21 H222 C H sing 1.09 N N
56 C22 H211 C H sing 1.09 N N
57 C22 H212 C H sing 1.09 N N
58 C23 O23 C O doub 1.21 N N
59 C23 O24 C O sing 1.34 N N
60 O24 H24 O H sing 0.97 N N



NTH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
NTH 1buq Open in New Window Bound ligand 2 1