Chemical Components in the PDB

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E4R : Summary

Code

E4R

One-letter code

X

Molecule name

(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{S},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,14,17-triol

Formula

C23 H34 O4

Formal charge

0

Molecular weight

374.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(C)[C]3(O)CC[C]4(O)c5cocc5
SMILES OpenEye OEToolkits 2.0.7 CC12CCC(CC1CCC3C2CCC4(C3(CCC4(c5ccoc5)O)O)C)O
Canonical SMILES CACTVS 3.385 C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@]3(O)CC[C@]4(O)c5cocc5
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(c5ccoc5)O)O)C)O

IUPAC InChI

InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1

IUPAC InChI key

AEAPORIZZWBIEX-DTBDINHYSA-N
E4R

wwPDB Information

Atom count

61 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



E4R : Atoms of Molecule

Total Number of Atoms: 61
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 -3.733 1.289 0.904
2 C10 C C10 S N N 0 -2.848 0.044 0.976
3 C11 C C11 N N N 0 -0.801 1.472 1.065
4 C12 C C12 N N N 0 0.509 1.796 0.351
5 C13 C C13 S N N 0 1.45 0.59 0.372
6 C14 C C14 S N N 0 0.752 -0.655 -0.203
7 C15 C C15 N N N 0 0.706 -0.374 -1.716
8 C16 C C16 N N N 0 2.075 0.285 -2.003
9 C17 C C17 S N N 0 2.566 0.877 -0.668
10 C18 C C18 N N N 0 2.025 0.347 1.77
11 C19 C C19 N N N 0 -2.621 -0.336 2.441
12 C2 C C2 N N N 0 -3.961 1.668 -0.561
13 C24 C C23 N Y N 0 5.43 -1.309 0.073
14 C20 C C20 N Y N 0 3.85 0.211 -0.247
15 C21 C C21 N Y N 0 4.206 -1.141 -0.458
16 C22 C C22 N Y N 0 4.88 0.789 0.395
17 C3 C C3 S N N 0 -4.649 0.51 -1.286
18 C4 C C4 N N N 0 -3.763 -0.735 -1.214
19 C5 C C5 R N N 0 -3.534 -1.114 0.25
20 C6 C C6 N N N 0 -2.648 -2.359 0.323
21 C7 C C7 N N N 0 -1.302 -2.067 -0.342
22 C8 C C8 R N N 0 -0.615 -0.908 0.383
23 C9 C C9 S N N 0 -1.5 0.336 0.312
24 H1 H H1 N N N 0 -3.242 2.114 1.42
25 H10 H H10 N N N 0 -2.487 -2.63 1.367
26 H11 H H11 N N N 0 -3.138 -3.184 -0.195
27 H12 H H12 N N N 0 -0.671 -2.954 -0.289
28 H13 H H13 N N N 0 -1.464 -1.798 -1.386
29 H14 H H14 N N N 0 -0.5 -1.174 1.434
30 H15 H H15 N N N 0 -1.648 0.622 -0.73
31 H16 H H16 N N N 0 -1.442 2.355 1.072
32 H17 H H17 N N N 0 -0.593 1.16 2.088
33 H18 H H18 N N N 0 0.296 2.068 -0.683
34 H19 H H19 N N N 0 0.991 2.637 0.85
35 H2 H H2 N N N 0 -4.692 1.082 1.379
36 H23 H H23 N N N 0 1.961 1.077 -2.743
37 H20 H H20 N N N 0 0.603 -1.303 -2.276
38 H21 H H21 N N N 0 -0.108 0.312 -1.955
39 H22 H H22 N N N 0 2.782 -0.463 -2.362
40 H24 H H24 N N N 0 1.209 0.237 2.484
41 H25 H H25 N N N 0 2.626 -0.562 1.762
42 H26 H H26 N N N 0 2.648 1.194 2.058
43 H27 H H27 N N N 0 -3.58 -0.544 2.915
44 H28 H H28 N N N 0 -1.99 -1.223 2.493
45 H29 H H29 N N N 0 -2.131 0.489 2.958
46 H3 H H3 N N N 0 -4.592 2.556 -0.613
47 H30 H H30 N N N 0 3.609 -1.895 -0.95
48 H31 H H31 N N N 0 4.932 1.823 0.703
49 H32 H H32 N N N 0 5.994 -2.23 0.082
50 H33 H H33 N N N 0 1.245 -2.614 -0.344
51 H34 H H34 N N N 0 -6.52 0.984 -0.672
52 H4 H H4 N N N 0 -3.003 1.876 -1.036
53 H5 H H5 N N N 0 -4.812 0.78 -2.33
54 H6 H H6 N N N 0 3.449 2.53 -1.436
55 H7 H H7 N N N 0 -4.253 -1.56 -1.731
56 H8 H H8 N N N 0 -2.804 -0.527 -1.689
57 H9 H H9 N N N 0 -4.493 -1.323 0.725
58 O14 O O2 N N N 0 1.584 -1.792 0.036
59 O2 O O1 N N N 0 2.763 2.286 -0.799
60 O23 O O3 N Y N 0 5.834 -0.137 0.588
61 O3 O O4 N N N 0 -5.906 0.237 -0.663



E4R : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C3 O C sing 1.43 N N
2 C3 C4 C C sing 1.53 N N
3 C3 C2 C C sing 1.53 N N
4 C4 C5 C C sing 1.53 N N
5 C5 C6 C C sing 1.53 N N
6 C5 C10 C C sing 1.53 N N
7 C2 C1 C C sing 1.53 N N
8 C1 C10 C C sing 1.53 N N
9 C6 C7 C C sing 1.53 N N
10 C19 C10 C C sing 1.53 N N
11 C10 C9 C C sing 1.53 N N
12 C7 C8 C C sing 1.53 N N
13 C9 C8 C C sing 1.53 N N
14 C9 C11 C C sing 1.53 N N
15 C8 C14 C C sing 1.51 N N
16 C11 C12 C C sing 1.53 N N
17 C14 C15 C C sing 1.54 N N
18 C14 O14 C O sing 1.43 N N
19 C14 C13 C C sing 1.54 N N
20 C15 C16 C C sing 1.55 N N
21 C12 C13 C C sing 1.53 N N
22 C13 C18 C C sing 1.53 N N
23 C13 C17 C C sing 1.55 N N
24 C16 C17 C C sing 1.54 N N
25 C17 O2 C O sing 1.43 N N
26 C17 C20 C C sing 1.51 N N
27 C22 C20 C C doub 1.34 N Y
28 C22 O23 C O sing 1.34 N Y
29 C20 C21 C C sing 1.41 N Y
30 O23 C24 O C sing 1.34 N Y
31 C21 C24 C C doub 1.34 N Y
32 C1 H1 C H sing 1.09 N N
33 C1 H2 C H sing 1.09 N N
34 C2 H3 C H sing 1.09 N N
35 C2 H4 C H sing 1.09 N N
36 C3 H5 C H sing 1.09 N N
37 O2 H6 O H sing 0.97 N N
38 C4 H7 C H sing 1.09 N N
39 C4 H8 C H sing 1.09 N N
40 C5 H9 C H sing 1.09 N N
41 C6 H10 C H sing 1.09 N N
42 C6 H11 C H sing 1.09 N N
43 C7 H12 C H sing 1.09 N N
44 C7 H13 C H sing 1.09 N N
45 C8 H14 C H sing 1.09 N N
46 C9 H15 C H sing 1.09 N N
47 C11 H16 C H sing 1.09 N N
48 C11 H17 C H sing 1.09 N N
49 C12 H18 C H sing 1.09 N N
50 C12 H19 C H sing 1.09 N N
51 C15 H20 C H sing 1.09 N N
52 C15 H21 C H sing 1.09 N N
53 C16 H22 C H sing 1.09 N N
54 C16 H23 C H sing 1.09 N N
55 C18 H24 C H sing 1.09 N N
56 C18 H25 C H sing 1.09 N N
57 C18 H26 C H sing 1.09 N N
58 C19 H27 C H sing 1.09 N N
59 C19 H28 C H sing 1.09 N N
60 C19 H29 C H sing 1.09 N N
61 C21 H30 C H sing 1.08 N N
62 C22 H31 C H sing 1.08 N N
63 C24 H32 C H sing 1.08 N N
64 O14 H33 O H sing 0.97 N N
65 O3 H34 O H sing 0.97 N N



E4R : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E4R 7ddk Open in New Window Bound ligand 2 1