Chemical Components in the PDB

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DL7 : Summary

Code

DL7

One-letter code

X

Molecule name

(5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (5beta,14beta,17alpha,25R)-3-oxocholest-7-en-26-oic acid
OpenEye OEToolkits 1.5.0 (2R,6R)-6-[(5S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid

Formula

C27 H42 O3

Formal charge

0

Molecular weight

414.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(C)CCCC(C)C4C3(CCC1C(=CCC2CC(=O)CCC12C)C3CC4)C
SMILES CACTVS 3.341 C[CH](CCC[CH](C)C(O)=O)[CH]1CC[CH]2C3=CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES OpenEye OEToolkits 1.5.0 CC(CCCC(C)C(=O)O)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C
Canonical SMILES CACTVS 3.341 C[C@H](CCC[C@@H](C)C(O)=O)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C

IUPAC InChI

InChI=1S/C27H42O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h9,17-19,22-24H,5-8,10-16H2,1-4H3,(H,29,30)/t17-,18-,19+,22-,23+,24+,26+,27-/m1/s1

IUPAC InChI key

SQTAVUCHOVVOFD-QAIVWSEESA-N
DL7

wwPDB Information

Atom count

72 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-04-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



DL7 : Atoms of Molecule

Total Number of Atoms: 72
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3 N N N 0 -8.596 -0.486 0.731
2 C27 C C27 N N N 0 -8.456 0.198 -0.256
3 O2 O O2 N N N 0 -9.533 0.632 -0.929
4 C25 C C25 R N N 0 -7.073 0.567 -0.726
5 C26 C C26 N N N 0 -6.857 0.032 -2.144
6 C24 C C24 N N N 0 -6.034 -0.045 0.214
7 C23 C C23 N N N 0 -4.637 0.431 -0.189
8 C22 C C22 N N N 0 -3.598 -0.182 0.751
9 C20 C C20 R N N 0 -2.201 0.295 0.348
10 C21 C C21 N N N 0 -2.097 1.807 0.559
11 C17 C C17 R N N 0 -1.152 -0.414 1.207
12 C8 C C8 N N N 0 2.41 -1.05 0.386
13 C16 C C16 N N N 0 -1.215 -1.947 0.981
14 C15 C C15 N N N 0 0.204 -2.379 0.515
15 C14 C C14 S N N 0 1.097 -1.274 1.085
16 C7 C C7 N N N 0 2.843 -1.903 -0.488
17 C6 C C6 N N N 0 4.135 -1.724 -1.23
18 C13 C C13 R N N 0 0.248 -0.009 0.774
19 C18 C C18 N N N 0 0.255 0.24 -0.736
20 C12 C C12 N N N 0 0.904 1.166 1.46
21 C11 C C11 N N N 0 2.243 1.428 0.749
22 C9 C C9 S N N 0 3.149 0.2 0.783
23 C10 C C10 S N N 0 4.404 0.446 -0.038
24 C1 C C1 N N N 0 5.351 1.337 0.774
25 C19 C C19 N N N 0 4.025 1.164 -1.335
26 C5 C C5 S N N 0 5.096 -0.868 -0.396
27 C4 C C4 N N N 0 6.336 -0.587 -1.257
28 C3 C C3 N N N 0 7.214 0.419 -0.551
29 O1 O O1 N N N 0 8.389 0.206 -0.375
30 C2 C C2 N N N 0 6.573 1.704 -0.071
31 HO2 H HO2 N N N 0 -10.399 0.373 -0.587
32 H25 H H25 N N N 0 -6.968 1.652 -0.728
33 H26 H H26 N N N 0 -6.963 -1.053 -2.142
34 H26A H H26A N N N 0 -7.597 0.469 -2.814
35 H26B H H26B N N N 0 -5.857 0.3 -2.484
36 H24 H H24 N N N 0 -6.242 0.266 1.238
37 H24A H H24A N N N 0 -6.08 -1.132 0.148
38 H23 H H23 N N N 0 -4.429 0.12 -1.213
39 H23A H H23A N N N 0 -4.591 1.518 -0.123
40 H22 H H22 N N N 0 -3.806 0.13 1.775
41 H22A H H22A N N N 0 -3.644 -1.268 0.685
42 H20 H H20 N N N 0 -2.027 0.062 -0.703
43 H21 H H21 N N N 0 -1.102 2.146 0.272
44 H21A H H21A N N N 0 -2.844 2.312 -0.053
45 H21B H H21B N N N 0 -2.271 2.039 1.61
46 H17 H H17 N N N 0 -1.306 -0.18 2.261
47 H16 H H16 N N N 0 -1.474 -2.452 1.911
48 H16A H H16A N N N 0 -1.95 -2.181 0.211
49 H15 H H15 N N N 0 0.471 -3.347 0.938
50 H15A H H15A N N N 0 0.263 -2.404 -0.573
51 H14 H H14 N N N 0 1.235 -1.4 2.159
52 H7 H H7 N N N 0 2.249 -2.781 -0.691
53 H6 H H6 N N N 0 4.584 -2.7 -1.415
54 H6A H H6A N N N 0 3.94 -1.229 -2.182
55 H18 H H18 N N N 0 -0.147 -0.634 -1.25
56 H18A H H18A N N N 0 -0.36 1.11 -0.964
57 H18B H H18B N N N 0 1.276 0.419 -1.07
58 H12 H H12 N N N 0 0.264 2.045 1.382
59 H12A H H12A N N N 0 1.081 0.929 2.51
60 H11 H H11 N N N 0 2.047 1.697 -0.289
61 H11A H H11A N N N 0 2.75 2.257 1.241
62 H9 H H9 N N N 0 3.471 0.069 1.816
63 H1 H H1 N N N 0 4.828 2.246 1.069
64 H1A H H1A N N N 0 5.676 0.801 1.666
65 H19 H H19 N N N 0 3.552 2.117 -1.097
66 H19A H H19A N N N 0 4.923 1.343 -1.927
67 H19B H H19B N N N 0 3.332 0.546 -1.904
68 H5 H H5 N N N 0 5.376 -1.401 0.512
69 H4 H H4 N N N 0 6.892 -1.513 -1.407
70 H4A H H4A N N N 0 6.026 -0.187 -2.222
71 H2 H H2 N N N 0 6.263 2.303 -0.927
72 H2A H H2A N N N 0 7.284 2.266 0.536



DL7 : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C27 O C doub 1.21 N N
2 C27 C25 C C sing 1.51 N N
3 C27 O2 C O sing 1.34 N N
4 O2 HO2 O H sing 0.97 N N
5 C24 C25 C C sing 1.53 N N
6 C25 C26 C C sing 1.53 N N
7 C25 H25 C H sing 1.09 N N
8 C26 H26 C H sing 1.09 N N
9 C26 H26A C H sing 1.09 N N
10 C26 H26B C H sing 1.09 N N
11 C23 C24 C C sing 1.53 N N
12 C24 H24 C H sing 1.09 N N
13 C24 H24A C H sing 1.09 N N
14 C22 C23 C C sing 1.53 N N
15 C23 H23 C H sing 1.09 N N
16 C23 H23A C H sing 1.09 N N
17 C20 C22 C C sing 1.53 N N
18 C22 H22 C H sing 1.09 N N
19 C22 H22A C H sing 1.09 N N
20 C17 C20 C C sing 1.53 N N
21 C21 C20 C C sing 1.53 N N
22 C20 H20 C H sing 1.09 N N
23 C21 H21 C H sing 1.09 N N
24 C21 H21A C H sing 1.09 N N
25 C21 H21B C H sing 1.09 N N
26 C13 C17 C C sing 1.52 N N
27 C17 C16 C C sing 1.55 N N
28 C17 H17 C H sing 1.09 N N
29 C15 C16 C C sing 1.55 N N
30 C16 H16 C H sing 1.09 N N
31 C16 H16A C H sing 1.09 N N
32 C14 C15 C C sing 1.53 N N
33 C15 H15 C H sing 1.09 N N
34 C15 H15A C H sing 1.09 N N
35 C8 C14 C C sing 1.5 N N
36 C14 C13 C C sing 1.55 N N
37 C14 H14 C H sing 1.09 N N
38 C9 C8 C C sing 1.51 N N
39 C8 C7 C C doub 1.3 N N
40 C6 C7 C C sing 1.5 N N
41 C7 H7 C H sing 1.08 N N
42 C5 C6 C C sing 1.53 N N
43 C6 H6 C H sing 1.09 N N
44 C6 H6A C H sing 1.09 N N
45 C12 C13 C C sing 1.51 N N
46 C13 C18 C C sing 1.53 N N
47 C18 H18 C H sing 1.09 N N
48 C18 H18A C H sing 1.09 N N
49 C18 H18B C H sing 1.09 N N
50 C11 C12 C C sing 1.54 N N
51 C12 H12 C H sing 1.09 N N
52 C12 H12A C H sing 1.09 N N
53 C9 C11 C C sing 1.53 N N
54 C11 H11 C H sing 1.09 N N
55 C11 H11A C H sing 1.09 N N
56 C10 C9 C C sing 1.52 N N
57 C9 H9 C H sing 1.09 N N
58 C1 C10 C C sing 1.53 N N
59 C5 C10 C C sing 1.53 N N
60 C10 C19 C C sing 1.53 N N
61 C2 C1 C C sing 1.53 N N
62 C1 H1 C H sing 1.09 N N
63 C1 H1A C H sing 1.09 N N
64 C19 H19 C H sing 1.09 N N
65 C19 H19A C H sing 1.09 N N
66 C19 H19B C H sing 1.09 N N
67 C4 C5 C C sing 1.54 N N
68 C5 H5 C H sing 1.09 N N
69 C3 C4 C C sing 1.51 N N
70 C4 H4 C H sing 1.09 N N
71 C4 H4A C H sing 1.09 N N
72 O1 C3 O C doub 1.21 N N
73 C3 C2 C C sing 1.51 N N
74 C2 H2 C H sing 1.09 N N
75 C2 H2A C H sing 1.09 N N



DL7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
DL7 3gyu Open in New Window Bound ligand 1 1