Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A8V : Summary

Code

A8V

One-letter code

X

Molecule name

(1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol
OpenEye OEToolkits 1.9.2 (1S)-1-[3-(cyclohexylmethoxy)phenyl]propane-1,3-diol

Formula

C16 H24 O3

Formal charge

0

Molecular weight

264.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC(CCO)c2cc(OCC1CCCCC1)ccc2
SMILES CACTVS 3.385 OCC[CH](O)c1cccc(OCC2CCCCC2)c1
SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)C(CCO)O
Canonical SMILES CACTVS 3.385 OCC[C@H](O)c1cccc(OCC2CCCCC2)c1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)[C@H](CCO)O

IUPAC InChI

InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1

IUPAC InChI key

JEPZJYPEDPLQFU-INIZCTEOSA-N
A8V

wwPDB Information

Atom count

43 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-04-27

Last modified at

2015-05-22

Status

Released

Obsoleted

Not Assigned



A8V : Atoms of Molecule

Total Number of Atoms: 43
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -4.631 1.037 1.052
2 C2 C C1 S N N 0 -3.672 0.026 0.735
3 C1 C C2 N N N 0 -4.232 -0.884 -0.36
4 C C C3 N N N 0 -5.451 -1.636 0.176
5 O O O2 N N N 0 -5.974 -2.486 -0.846
6 C3 C C4 N Y N 0 -2.401 0.674 0.249
7 C15 C C5 N Y N 0 -1.178 0.108 0.553
8 C7 C C6 N Y N 0 -0.008 0.705 0.105
9 C6 C C7 N Y N 0 -0.07 1.869 -0.647
10 C5 C C8 N Y N 0 -1.296 2.431 -0.948
11 C4 C C9 N Y N 0 -2.46 1.831 -0.505
12 O2 O O3 N N N 0 1.196 0.15 0.403
13 C8 C C10 N N N 0 2.358 0.819 -0.091
14 C9 C C11 N N N 0 3.61 0.053 0.341
15 C14 C C12 N N N 0 3.621 -1.324 -0.326
16 C13 C C13 N N N 0 4.873 -2.09 0.107
17 H1 H H1 N N N 0 -4.867 1.603 0.304
18 C12 C C14 N N N 0 6.12 -1.309 -0.315
19 C11 C C15 N N N 0 6.109 0.068 0.352
20 C10 C C16 N N N 0 4.857 0.834 -0.08
21 H2 H H2 N N N 0 -3.46 -0.565 1.626
22 H3 H H3 N N N 0 -4.526 -0.28 -1.218
23 H4 H H4 N N N 0 -3.468 -1.599 -0.663
24 H5 H H5 N N N 0 -5.157 -2.24 1.035
25 H6 H H6 N N N 0 -6.215 -0.92 0.48
26 H7 H H7 N N N 0 -6.751 -2.995 -0.576
27 H8 H H8 N N N 0 -1.132 -0.798 1.139
28 H9 H H9 N N N 0 0.839 2.336 -0.997
29 H10 H H10 N N N 0 -1.344 3.338 -1.533
30 H11 H H11 N N N 0 -3.417 2.272 -0.742
31 H12 H H12 N N N 0 2.317 0.863 -1.18
32 H13 H H13 N N N 0 2.394 1.831 0.312
33 H14 H H14 N N N 0 3.606 -0.068 1.424
34 H15 H H15 N N N 0 2.733 -1.88 -0.026
35 H16 H H16 N N N 0 3.626 -1.203 -1.409
36 H17 H H17 N N N 0 4.869 -2.211 1.19
37 H18 H H18 N N N 0 4.881 -3.071 -0.368
38 H19 H H19 N N N 0 7.012 -1.855 -0.006
39 H20 H H20 N N N 0 6.124 -1.188 -1.398
40 H21 H H21 N N N 0 6.104 -0.053 1.436
41 H22 H H22 N N N 0 6.997 0.624 0.052
42 H23 H H23 N N N 0 4.861 0.955 -1.163
43 H24 H H24 N N N 0 4.849 1.815 0.395



A8V : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C5 C6 C C doub 1.38 N Y
2 C5 C4 C C sing 1.38 N Y
3 C6 C7 C C sing 1.39 N Y
4 C4 C3 C C doub 1.38 N Y
5 C7 O2 C O sing 1.36 N N
6 C7 C15 C C doub 1.39 N Y
7 C3 C15 C C sing 1.38 N Y
8 C3 C2 C C sing 1.51 N N
9 O1 C2 O C sing 1.43 N N
10 O2 C8 O C sing 1.43 N N
11 C2 C1 C C sing 1.53 N N
12 C1 C C C sing 1.53 N N
13 C14 C13 C C sing 1.53 N N
14 C14 C9 C C sing 1.53 N N
15 C13 C12 C C sing 1.53 N N
16 C O C O sing 1.43 N N
17 C8 C9 C C sing 1.53 N N
18 C9 C10 C C sing 1.53 N N
19 C12 C11 C C sing 1.53 N N
20 C10 C11 C C sing 1.53 N N
21 O1 H1 O H sing 0.97 N N
22 C2 H2 C H sing 1.09 N N
23 C1 H3 C H sing 1.09 N N
24 C1 H4 C H sing 1.09 N N
25 C H5 C H sing 1.09 N N
26 C H6 C H sing 1.09 N N
27 O H7 O H sing 0.97 N N
28 C15 H8 C H sing 1.08 N N
29 C6 H9 C H sing 1.08 N N
30 C5 H10 C H sing 1.08 N N
31 C4 H11 C H sing 1.08 N N
32 C8 H12 C H sing 1.09 N N
33 C8 H13 C H sing 1.09 N N
34 C9 H14 C H sing 1.09 N N
35 C14 H15 C H sing 1.09 N N
36 C14 H16 C H sing 1.09 N N
37 C13 H17 C H sing 1.09 N N
38 C13 H18 C H sing 1.09 N N
39 C12 H19 C H sing 1.09 N N
40 C12 H20 C H sing 1.09 N N
41 C11 H21 C H sing 1.09 N N
42 C11 H22 C H sing 1.09 N N
43 C10 H23 C H sing 1.09 N N
44 C10 H24 C H sing 1.09 N N



A8V : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
A8V 4zhk Open in New Window Bound ligand 2 1