Chemical Components in the PDB

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8D7 : Summary

Code

8D7

One-letter code

X

Molecule name

(1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-3-amino-1-{3-[(2-propylpentyl)oxy]phenyl}propan-1-ol
OpenEye OEToolkits 2.0.6 (1~{R})-3-azanyl-1-[3-(2-propylpentoxy)phenyl]propan-1-ol

Formula

C17 H29 N O2

Formal charge

0

Molecular weight

279.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1C(O)CCN)OCC(CCC)CCC
SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[CH](O)CCN
SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)C(CCN)O
Canonical SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[C@H](O)CCN
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O

IUPAC InChI

InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1

IUPAC InChI key

LNRJYZXFMPBCCV-QGZVFWFLSA-N
8D7

wwPDB Information

Atom count

49 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-01-24

Last modified at

2017-05-12

Status

Released

Obsoleted

Not Assigned



8D7 : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C16 C C1 N Y N 0 1.4 -0.404 0.159
2 C10 C C2 N Y N 0 1.436 2.042 1.453
3 C8 C C3 N Y N 0 0.216 0.288 0.366
4 C7 C C4 N N N 0 -2.141 0.535 0.18
5 C6 C C5 N N N 0 -4.794 -3.682 0.445
6 C5 C C6 N N N 0 -4.683 -2.321 -0.247
7 O1 O O1 N N N 0 4.712 -0.507 1.533
8 C13 C C7 R N N 0 3.883 -0.624 0.375
9 C14 C C8 N N N 0 4.613 -0.036 -0.835
10 C15 C C9 N N N 0 5.854 -0.876 -1.139
11 N N N1 N N N 0 6.555 -0.312 -2.301
12 C12 C C10 N Y N 0 2.597 0.128 0.6
13 C11 C C11 N Y N 0 2.615 1.35 1.246
14 C9 C C12 N Y N 0 0.237 1.514 1.015
15 O O O2 N N N 0 -0.962 -0.233 -0.067
16 C3 C C13 N N N 0 -3.359 -0.206 -0.375
17 C4 C C14 N N N 0 -3.556 -1.512 0.399
18 C2 C C15 N N N 0 -4.603 0.67 -0.222
19 C1 C C16 N N N 0 -4.465 1.911 -1.107
20 C C C17 N N N 0 -5.761 2.722 -1.054
21 H1 H H1 N N N 0 1.386 -1.361 -0.342
22 H2 H H2 N N N 0 1.452 2.997 1.959
23 H3 H H3 N N N 0 -2.262 0.68 1.254
24 H4 H H4 N N N 0 -2.052 1.505 -0.309
25 H5 H H5 N N N 0 -5.597 -4.258 -0.015
26 H6 H H6 N N N 0 -3.853 -4.221 0.34
27 H7 H H7 N N N 0 -5.013 -3.535 1.502
28 H8 H H8 N N N 0 -4.464 -2.468 -1.305
29 H9 H H9 N N N 0 -5.624 -1.782 -0.142
30 H10 H H10 N N N 0 4.949 0.403 1.757
31 H11 H H11 N N N 0 3.662 -1.675 0.191
32 H12 H H12 N N N 0 3.948 -0.044 -1.699
33 H13 H H13 N N N 0 4.912 0.989 -0.616
34 H14 H H14 N N N 0 6.519 -0.868 -0.276
35 H15 H H15 N N N 0 5.555 -1.901 -1.358
36 H16 H H16 N N N 0 6.786 0.658 -2.148
37 H17 H H17 N N N 0 7.379 -0.85 -2.523
38 H19 H H19 N N N 0 3.551 1.764 1.59
39 H20 H H20 N N N 0 -0.683 2.055 1.178
40 H21 H H21 N N N 0 -3.199 -0.43 -1.429
41 H22 H H22 N N N 0 -3.818 -1.286 1.433
42 H23 H H23 N N N 0 -2.633 -2.091 0.376
43 H24 H H24 N N N 0 -5.485 0.105 -0.524
44 H25 H H25 N N N 0 -4.706 0.976 0.819
45 H26 H H26 N N N 0 -3.638 2.523 -0.747
46 H27 H H27 N N N 0 -4.269 1.604 -2.134
47 H28 H H28 N N N 0 -6.588 2.109 -1.414
48 H29 H H29 N N N 0 -5.956 3.028 -0.027
49 H30 H H30 N N N 0 -5.662 3.605 -1.684



8D7 : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C C C sing 1.53 N N
2 C1 C2 C C sing 1.53 N N
3 C3 C2 C C sing 1.53 N N
4 C3 C7 C C sing 1.53 N N
5 C3 C4 C C sing 1.53 N N
6 N C15 N C sing 1.47 N N
7 C5 C4 C C sing 1.53 N N
8 C5 C6 C C sing 1.53 N N
9 C7 O C O sing 1.43 N N
10 C15 C14 C C sing 1.53 N N
11 C14 C13 C C sing 1.53 N N
12 O1 C13 O C sing 1.43 N N
13 O C8 O C sing 1.36 N N
14 C16 C8 C C doub 1.39 N Y
15 C16 C12 C C sing 1.38 N Y
16 C13 C12 C C sing 1.51 N N
17 C8 C9 C C sing 1.39 N Y
18 C12 C11 C C doub 1.38 N Y
19 C9 C10 C C doub 1.38 N Y
20 C11 C10 C C sing 1.38 N Y
21 C16 H1 C H sing 1.08 N N
22 C10 H2 C H sing 1.08 N N
23 C7 H3 C H sing 1.09 N N
24 C7 H4 C H sing 1.09 N N
25 C6 H5 C H sing 1.09 N N
26 C6 H6 C H sing 1.09 N N
27 C6 H7 C H sing 1.09 N N
28 C5 H8 C H sing 1.09 N N
29 C5 H9 C H sing 1.09 N N
30 O1 H10 O H sing 0.97 N N
31 C13 H11 C H sing 1.09 N N
32 C14 H12 C H sing 1.09 N N
33 C14 H13 C H sing 1.09 N N
34 C15 H14 C H sing 1.09 N N
35 C15 H15 C H sing 1.09 N N
36 N H16 N H sing 1.01 N N
37 N H17 N H sing 1.01 N N
38 C11 H19 C H sing 1.08 N N
39 C9 H20 C H sing 1.08 N N
40 C3 H21 C H sing 1.09 N N
41 C4 H22 C H sing 1.09 N N
42 C4 H23 C H sing 1.09 N N
43 C2 H24 C H sing 1.09 N N
44 C2 H25 C H sing 1.09 N N
45 C1 H26 C H sing 1.09 N N
46 C1 H27 C H sing 1.09 N N
47 C H28 C H sing 1.09 N N
48 C H29 C H sing 1.09 N N
49 C H30 C H sing 1.09 N N



8D7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8D7 5ul5 Open in New Window Bound ligand 2 1