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A1H72 : Summary

Code

A1H72

One-letter code

X

Molecule name

1,4b,25-trihydroxyvitamin D3

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (1~{R},2~{S},4~{S},6~{E})-6-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-5-methylidene-cyclohexane-1,2,4-triol

Formula

C27 H44 O4

Formal charge

0

Molecular weight

432.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](CCCC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3[CH](O)[CH](O)C[CH](O)C3=C
SMILES OpenEye OEToolkits 2.0.7 CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3C(C(CC(C3=C)O)O)O)C
Canonical SMILES CACTVS 3.385 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C\C=C/3[C@@H](O)[C@@H](O)C[C@H](O)C/3=C
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\[C@H]([C@H](C[C@@H](C3=C)O)O)O)C

IUPAC InChI

InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-18(2)23(28)16-24(29)25(20)30/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11+/t17-,21-,22+,23+,24+,25-,27-/m1/s1

IUPAC InChI key

PYBFQKUAPVFDQB-ABENJQMPSA-N
A1H72

wwPDB Information

Atom count

75 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

Yes

Standard parent

A1H72

Defined at

2024-04-10

Last modified at

2024-06-14

Status

Released

Obsoleted

Not Assigned



A1H72 : Atoms of Molecule

Total Number of Atoms: 75
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 S N N 0 -0.072 1.836 -1.153
2 C6 C C2 N N N 0 -1.397 1.845 -0.45
3 C9 C C3 N N N 0 -1.625 3.02 0.49
4 C11 C C4 N N N 0 -0.443 3.187 1.444
5 C12 C C5 N N N 0 0.901 3.162 0.696
6 C18 C C6 N N N 0 0.705 0.704 0.939
7 C5 C C7 N N N 0 -4.512 -0.012 -0.109
8 C10 C C8 N N N 0 -4.273 -1.146 -1.027
9 C19 C C9 N N N 0 -3.717 -0.969 -2.225
10 C21 C C10 N N N 0 3.66 1.679 1.302
11 C23 C C11 N N N 0 5.43 -0.458 0.205
12 C25 C C12 N N N 0 7.597 -1.7 0.284
13 C17 C C13 R N N 0 2.293 1.538 -0.785
14 C7 C C14 N N N 0 -2.31 0.892 -0.635
15 C28 C C15 N N N 0 -3.588 0.952 0.079
16 C4 C C16 R N N 0 -5.848 0.018 0.605
17 C3 C C17 S N N 0 -6.12 -1.377 1.178
18 C2 C C18 N N N 0 -6.103 -2.412 0.053
19 C1 C C19 S N N 0 -4.69 -2.519 -0.539
20 C16 C C20 N N N 0 1.847 0.63 -1.972
21 C20 C C21 R N N 0 3.264 0.784 0.126
22 C22 C C22 N N N 0 4.515 0.402 -0.668
23 C24 C C23 N N N 0 6.681 -0.84 -0.589
24 C26 C C24 N N N 0 8.902 -1.978 -0.464
25 C15 C C25 N N N 0 0.295 0.558 -1.911
26 O2 O O2 N N N 0 -7.4 -1.388 1.814
27 C27 C C26 N N N 0 7.904 -0.959 1.587
28 C13 C C27 R N N 0 1.007 1.846 -0.033
29 O4 O O1 N N N 0 -6.881 0.368 -0.318
30 O1 O O3 N N N 0 -3.781 -2.969 0.467
31 O3 O O4 N N N 0 6.946 -2.937 0.582
32 H141 H H1 N N N 0 0.028 2.71 -1.797
33 H91 H H2 N N N 0 -1.744 3.931 -0.096
34 H92 H H3 N N N 0 -2.531 2.846 1.07
35 H111 H H4 N N N 0 -0.539 4.136 1.971
36 H112 H H5 N N N 0 -0.46 2.374 2.17
37 H121 H H6 N N N 0 0.938 3.979 -0.025
38 H122 H H7 N N N 0 1.721 3.258 1.407
39 H181 H H8 N N N 0 -0.299 0.828 1.345
40 H182 H H9 N N N 0 0.769 -0.248 0.413
41 H183 H H10 N N N 0 1.43 0.718 1.753
42 H191 H H11 N N N 0 -3.429 0.021 -2.547
43 H192 H H12 N N N 0 -3.554 -1.816 -2.875
44 H211 H H13 N N N 0 4.141 2.582 0.925
45 H212 H H14 N N N 0 2.769 1.952 1.867
46 H213 H H15 N N N 0 4.352 1.142 1.95
47 H231 H H16 N N N 0 5.721 0.105 1.092
48 H232 H H17 N N N 0 4.901 -1.362 0.506
49 H171 H H18 N N N 0 2.757 2.451 -1.16
50 H71 H H19 N N N 0 -2.108 0.075 -1.312
51 H61 H H20 N N N 0 -3.79 1.77 0.756
52 H41 H H21 N N N 0 -5.816 0.748 1.414
53 H31 H H22 N N N 0 -5.351 -1.625 1.909
54 H201 H H28 N N N 0 2.783 -0.118 0.502
55 H21 H H23 N N N 0 -6.405 -3.383 0.445
56 H22 H H24 N N N 0 -6.8 -2.104 -0.727
57 H11 H H25 N N N 0 -4.692 -3.22 -1.373
58 H161 H H26 N N N 0 2.164 1.069 -2.918
59 H162 H H27 N N N 0 2.272 -0.368 -1.86
60 H221 H H29 N N N 0 5.044 1.306 -0.969
61 H222 H H30 N N N 0 4.225 -0.161 -1.555
62 H241 H H31 N N N 0 6.391 -1.403 -1.476
63 H242 H H32 N N N 0 7.211 0.064 -0.89
64 H261 H H33 N N N 0 8.683 -2.507 -1.392
65 H262 H H34 N N N 0 9.398 -1.035 -0.692
66 H263 H H35 N N N 0 9.554 -2.591 0.158
67 H151 H H36 N N N 0 -0.03 -0.324 -1.36
68 H152 H H37 N N N 0 -0.132 0.568 -2.913
69 H271 H H38 N N N 0 8.556 -1.571 2.209
70 H272 H H39 N N N 0 8.4 -0.015 1.359
71 H273 H H40 N N N 0 6.974 -0.761 2.12
72 H39 H H41 N N N 0 -6.761 1.235 -0.732
73 HO2 H H42 N N N 0 -7.64 -2.241 2.201
74 HO1 H H43 N N N 0 -2.865 -3.042 0.165
75 HO3 H H44 N N N 0 7.47 -3.534 1.134



A1H72 : Chemical Bonds

Total Number of Bonds: 77
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C25 C C sing 1.53 N N
2 C26 C25 C C sing 1.53 N N
3 C25 O3 C O sing 1.43 N N
4 C25 C24 C C sing 1.53 N N
5 C24 C23 C C sing 1.53 N N
6 C23 C22 C C sing 1.53 N N
7 C22 C20 C C sing 1.53 N N
8 C18 C13 C C sing 1.53 N N
9 C19 C10 C C doub 1.33 N N
10 C11 C12 C C sing 1.54 N N
11 C11 C9 C C sing 1.53 N N
12 C12 C13 C C sing 1.51 N N
13 C20 C21 C C sing 1.53 N N
14 C20 C17 C C sing 1.53 N N
15 C10 C5 C C sing 1.48 N N
16 C10 C1 C C sing 1.52 N N
17 C4 C5 C C sing 1.52 N N
18 C4 O4 C O sing 1.43 N N
19 C4 C3 C C sing 1.53 N N
20 C2 C1 C C sing 1.54 N N
21 C2 C3 C C sing 1.53 N N
22 O1 C1 O C sing 1.43 N N
23 C13 C17 C C sing 1.52 N N
24 C13 C14 C C sing 1.56 N N
25 C5 C28 C C doub 1.35 E N
26 C3 O2 C O sing 1.43 N N
27 C17 C16 C C sing 1.56 N N
28 C28 C7 C C sing 1.47 N N
29 C9 C6 C C sing 1.52 N N
30 C7 C6 C C doub 1.33 E N
31 C6 C14 C C sing 1.5 N N
32 C14 C15 C C sing 1.53 N N
33 C16 C15 C C sing 1.55 N N
34 C14 H141 C H sing 1.09 N N
35 C9 H91 C H sing 1.09 N N
36 C9 H92 C H sing 1.09 N N
37 C11 H111 C H sing 1.09 N N
38 C11 H112 C H sing 1.09 N N
39 C12 H121 C H sing 1.09 N N
40 C12 H122 C H sing 1.09 N N
41 C18 H181 C H sing 1.09 N N
42 C18 H182 C H sing 1.09 N N
43 C18 H183 C H sing 1.09 N N
44 C19 H191 C H sing 1.08 N N
45 C19 H192 C H sing 1.08 N N
46 C21 H211 C H sing 1.09 N N
47 C21 H212 C H sing 1.09 N N
48 C21 H213 C H sing 1.09 N N
49 C23 H231 C H sing 1.09 N N
50 C23 H232 C H sing 1.09 N N
51 C17 H171 C H sing 1.09 N N
52 C7 H71 C H sing 1.08 N N
53 C28 H61 C H sing 1.08 N N
54 C4 H41 C H sing 1.09 N N
55 C3 H31 C H sing 1.09 N N
56 C2 H21 C H sing 1.09 N N
57 C2 H22 C H sing 1.09 N N
58 C1 H11 C H sing 1.09 N N
59 C16 H161 C H sing 1.09 N N
60 C16 H162 C H sing 1.09 N N
61 C20 H201 C H sing 1.09 N N
62 C22 H221 C H sing 1.09 N N
63 C22 H222 C H sing 1.09 N N
64 C24 H241 C H sing 1.09 N N
65 C24 H242 C H sing 1.09 N N
66 C26 H261 C H sing 1.09 N N
67 C26 H262 C H sing 1.09 N N
68 C26 H263 C H sing 1.09 N N
69 C15 H151 C H sing 1.09 N N
70 C15 H152 C H sing 1.09 N N
71 C27 H271 C H sing 1.09 N N
72 C27 H272 C H sing 1.09 N N
73 C27 H273 C H sing 1.09 N N
74 O4 H39 O H sing 0.97 N N
75 O2 HO2 O H sing 0.97 N N
76 O1 HO1 O H sing 0.97 N N
77 O3 HO3 O H sing 0.97 N N



A1H72 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A1H72 9ez2 Open in New Window Bound ligand 1 1