Chemical Components in the PDB

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7FR : Summary

Code

7FR

One-letter code

X

Molecule name

(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
OpenEye OEToolkits 2.0.6 (8~{R},9~{S},13~{S},14~{S},17~{Z})-13-methyl-17-(4-propan-2-ylphenyl)imino-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-ol

Formula

C27 H33 N O

Formal charge

0

Molecular weight

387.557 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5ccc(cc5)C(C)C
SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N=C2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical SMILES CACTVS 3.385 CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1ccc(cc1)/N=C\2/CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C

IUPAC InChI

InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1

IUPAC InChI key

CTWOLQRQVWTFGD-WTQQAOPHSA-N
7FR

wwPDB Information

Atom count

62 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-18

Last modified at

2017-01-13

Status

Released

Obsoleted

Not Assigned



7FR : Atoms of Molecule

Total Number of Atoms: 62
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C1 N Y N 0 4.009 -2.897 -0.128
2 C02 C C2 N Y N 0 5.225 -2.316 0.206
3 C06 C C6 N Y N 0 2.922 -2.094 -0.4
4 C03 C C3 N Y N 0 5.333 -0.938 0.267
5 C04 C C4 N Y N 0 4.236 -0.131 -0.004
6 C05 C C5 N Y N 0 3.032 -0.711 -0.343
7 C07 C C7 N N N 0 4.425 1.36 0.097
8 C08 C C8 N N N 0 3.268 2.114 -0.556
9 C09 C C9 R N N 0 1.958 1.512 -0.047
10 C10 C C10 S N N 0 1.816 0.112 -0.659
11 C11 C C11 S N N 0 0.757 2.319 -0.498
12 C12 C C12 S N N 0 -0.489 1.644 0.143
13 C13 C C13 N N N 0 -0.699 0.306 -0.534
14 C14 C C14 N N N 0 0.536 -0.572 -0.201
15 C15 C C15 N N N 0 0.651 3.736 0.08
16 C16 C C16 N N N 0 -0.873 4.023 -0.004
17 C17 C C17 N N N 0 -1.571 2.666 -0.027
18 O01 O O1 N N N 0 6.304 -3.098 0.471
19 N01 N N1 N N N 0 -2.836 2.444 -0.165
20 C27 C C18 N N N 0 -0.231 1.422 1.634
21 H1 H H1 N N N 0 3.917 -3.972 -0.178
22 H2 H H2 N N N 0 6.278 -0.487 0.529
23 H3 H H3 N N N 0 1.976 -2.545 -0.661
24 H4 H H4 N N N 0 4.486 1.641 1.149
25 H5 H H5 N N N 0 5.356 1.636 -0.398
26 H6 H H6 N N N 0 3.317 3.169 -0.287
27 H7 H H7 N N N 0 3.326 2.008 -1.64
28 H8 H H8 N N N 0 1.977 1.456 1.041
29 H9 H H9 N N N 0 1.757 0.222 -1.742
30 H10 H H10 N N N 0 0.688 2.337 -1.585
31 H11 H H11 N N N 0 -1.602 -0.167 -0.146
32 H12 H H12 N N N 0 -0.79 0.446 -1.611
33 H13 H H13 N N N 0 0.444 -1.53 -0.711
34 H14 H H14 N N N 0 0.577 -0.741 0.875
35 H15 H H15 N N N 0 0.992 3.758 1.115
36 H16 H H16 N N N 0 1.215 4.444 -0.526
37 H17 H H17 N N N 0 -1.194 4.593 0.868
38 H18 H H18 N N N 0 -1.099 4.575 -0.916
39 H19 H H19 N N N 0 6.841 -3.304 -0.306
40 H21 H H21 N N N 0 -1.158 1.123 2.123
41 H22 H H22 N N N 0 0.516 0.638 1.762
42 H23 H H23 N N N 0 0.133 2.347 2.082
43 C1 C C19 N Y N 0 -3.328 1.17 -0.029
44 C2 C C20 N Y N 0 -3.308 0.54 1.215
45 C3 C C21 N Y N 0 -3.805 -0.741 1.345
46 C4 C C22 N Y N 0 -4.321 -1.4 0.244
47 C5 C C23 N Y N 0 -4.343 -0.781 -0.993
48 C6 C C24 N Y N 0 -3.855 0.502 -1.135
49 C7 C C25 N N N 0 -4.861 -2.799 0.392
50 C8 C C26 N N N 0 -6.338 -2.821 -0.007
51 C9 C C27 N N N 0 -4.074 -3.749 -0.513
52 H20 H H20 N N N 0 -2.905 1.054 2.075
53 H24 H H24 N N N 0 -3.791 -1.229 2.308
54 H25 H H25 N N N 0 -4.747 -1.301 -1.849
55 H26 H H26 N N N 0 -3.873 0.984 -2.101
56 H27 H H27 N N N 0 -4.761 -3.119 1.429
57 H28 H H28 N N N 0 -6.728 -3.833 0.1
58 H29 H H29 N N N 0 -6.899 -2.145 0.638
59 H30 H H30 N N N 0 -6.438 -2.501 -1.044
60 H31 H H31 N N N 0 -3.022 -3.733 -0.228
61 H32 H H32 N N N 0 -4.464 -4.761 -0.405
62 H33 H H33 N N N 0 -4.174 -3.429 -1.55



7FR : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C01 C06 C C doub 1.38 N Y
2 C01 C02 C C sing 1.39 N Y
3 C06 C05 C C sing 1.39 N Y
4 O01 C02 O C sing 1.36 N N
5 C02 C03 C C doub 1.38 N Y
6 C14 C13 C C sing 1.55 N N
7 C14 C10 C C sing 1.52 N N
8 C13 C12 C C sing 1.51 N N
9 C05 C10 C C sing 1.5 N N
10 C05 C04 C C doub 1.38 N Y
11 C10 C09 C C sing 1.53 N N
12 C03 C04 C C sing 1.39 N Y
13 C04 C07 C C sing 1.51 N N
14 N01 C17 N C doub 1.29 N N
15 C12 C27 C C sing 1.53 N N
16 C12 C17 C C sing 1.5 N N
17 C12 C11 C C sing 1.56 N N
18 C09 C11 C C sing 1.52 N N
19 C09 C08 C C sing 1.53 N N
20 C17 C16 C C sing 1.53 N N
21 C11 C15 C C sing 1.53 N N
22 C07 C08 C C sing 1.53 N N
23 C16 C15 C C sing 1.55 N N
24 C01 H1 C H sing 1.08 N N
25 C03 H2 C H sing 1.08 N N
26 C06 H3 C H sing 1.08 N N
27 C07 H4 C H sing 1.09 N N
28 C07 H5 C H sing 1.09 N N
29 C08 H6 C H sing 1.09 N N
30 C08 H7 C H sing 1.09 N N
31 C09 H8 C H sing 1.09 N N
32 C10 H9 C H sing 1.09 N N
33 C11 H10 C H sing 1.09 N N
34 C13 H11 C H sing 1.09 N N
35 C13 H12 C H sing 1.09 N N
36 C14 H13 C H sing 1.09 N N
37 C14 H14 C H sing 1.09 N N
38 C15 H15 C H sing 1.09 N N
39 C15 H16 C H sing 1.09 N N
40 C16 H17 C H sing 1.09 N N
41 C16 H18 C H sing 1.09 N N
42 O01 H19 O H sing 0.97 N N
43 C27 H21 C H sing 1.09 N N
44 C27 H22 C H sing 1.09 N N
45 C27 H23 C H sing 1.09 N N
46 N01 C1 N C sing 1.37 N N
47 C1 C2 C C sing 1.39 N Y
48 C2 C3 C C doub 1.38 N Y
49 C3 C4 C C sing 1.38 N Y
50 C4 C5 C C doub 1.38 N Y
51 C5 C6 C C sing 1.38 N Y
52 C6 C1 C C doub 1.4 N Y
53 C4 C7 C C sing 1.51 N N
54 C7 C8 C C sing 1.53 N N
55 C7 C9 C C sing 1.53 N N
56 C2 H20 C H sing 1.08 N N
57 C3 H24 C H sing 1.08 N N
58 C5 H25 C H sing 1.08 N N
59 C6 H26 C H sing 1.08 N N
60 C7 H27 C H sing 1.09 N N
61 C8 H28 C H sing 1.09 N N
62 C8 H29 C H sing 1.09 N N
63 C8 H30 C H sing 1.09 N N
64 C9 H31 C H sing 1.09 N N
65 C9 H32 C H sing 1.09 N N
66 C9 H33 C H sing 1.09 N N



7FR : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7FR 5tn1 Open in New Window Bound ligand 2 1