Chemical Components in the PDB

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4BS : Summary

Code

4BS

One-letter code

X

Molecule name

4-amino-N-[4-(benzyloxy)phenyl]butanamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-amino-N-[4-(benzyloxy)phenyl]butanamide
OpenEye OEToolkits 1.5.0 4-amino-N-(4-phenylmethoxyphenyl)butanamide

Formula

C17 H20 N2 O2

Formal charge

0

Molecular weight

284.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc2ccc(OCc1ccccc1)cc2)CCCN
SMILES CACTVS 3.341 NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN
Canonical SMILES CACTVS 3.341 NCCCC(=O)Nc1ccc(OCc2ccccc2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)COc2ccc(cc2)NC(=O)CCCN

IUPAC InChI

InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)

IUPAC InChI key

QTWBKNVNGVYTNZ-UHFFFAOYSA-N
4BS

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-03-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



4BS : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 -8.42 -1.434 0.118
2 C2 C C2 N N N 0 -7.589 -0.226 0.213
3 C3 C C3 N N N 0 -6.118 -0.603 0.027
4 C4 C C4 N N N 0 -5.252 0.655 0.126
5 C5 C C5 N N N 0 -3.803 0.283 -0.057
6 O6 O O6 N N N 0 -3.493 -0.873 -0.248
7 N7 N N7 N N N 0 -2.852 1.237 -0.009
8 C9 C C9 N Y N 0 -1.499 0.881 -0.082
9 C10 C C10 N Y N 0 -1.104 -0.186 -0.877
10 C11 C C11 N Y N 0 0.23 -0.537 -0.95
11 C12 C C12 N Y N 0 1.175 0.178 -0.228
12 C13 C C13 N Y N 0 0.781 1.244 0.568
13 C14 C C14 N Y N 0 -0.552 1.599 0.636
14 C18 C C18 N Y N 0 5.591 0.589 -0.752
15 O15 O O15 N N N 0 2.488 -0.168 -0.299
16 C16 C C16 N N N 0 3.407 0.611 0.47
17 C17 C C17 N Y N 0 4.804 0.085 0.267
18 C19 C C19 N Y N 0 6.873 0.106 -0.939
19 C20 C C20 N Y N 0 7.369 -0.879 -0.106
20 C21 C C21 N Y N 0 6.583 -1.381 0.915
21 C22 C C22 N Y N 0 5.302 -0.896 1.104
22 HN1 H HN1 N N N 0 -8.123 -2.13 0.785
23 HN1A H HN1A N N N 0 -9.396 -1.211 0.238
24 H2 H H2 N N N 0 -7.884 0.48 -0.563
25 H2A H H2A N N N 0 -7.725 0.233 1.193
26 H3 H H3 N N N 0 -5.823 -1.309 0.803
27 H3A H H3A N N N 0 -5.981 -1.062 -0.952
28 H4 H H4 N N N 0 -5.547 1.361 -0.65
29 H4A H H4A N N N 0 -5.389 1.113 1.106
30 HN7 H HN7 N N N 0 -3.104 2.17 0.077
31 H14 H H14 N N N 0 -0.858 2.432 1.252
32 H10 H H10 N N N 0 -1.839 -0.743 -1.439
33 H11 H H11 N N N 0 0.538 -1.367 -1.568
34 H13 H H13 N N N 0 1.517 1.799 1.13
35 H16 H H16 N N N 0 3.36 1.651 0.149
36 H16A H H16A N N N 0 3.144 0.545 1.526
37 H18 H H18 N N N 0 5.203 1.358 -1.404
38 H19 H H19 N N N 0 7.487 0.499 -1.736
39 H20 H H20 N N N 0 8.37 -1.256 -0.252
40 H21 H H21 N N N 0 6.97 -2.151 1.566
41 H22 H H22 N N N 0 4.69 -1.286 1.903



4BS : Chemical Bonds

Total Number of Bonds: 42
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 C2 N C sing 1.47 N N
2 C2 C3 C C sing 1.53 N N
3 C3 C4 C C sing 1.53 N N
4 C4 C5 C C sing 1.51 N N
5 C5 O6 C O doub 1.21 N N
6 C5 N7 C N sing 1.35 N N
7 N7 C9 N C sing 1.4 N N
8 C9 C10 C C doub 1.39 N Y
9 C9 C14 C C sing 1.39 N Y
10 C10 C11 C C sing 1.38 N Y
11 C11 C12 C C doub 1.39 N Y
12 C12 C13 C C sing 1.39 N Y
13 C12 O15 C O sing 1.36 N N
14 C13 C14 C C doub 1.38 N Y
15 O15 C16 O C sing 1.43 N N
16 C16 C17 C C sing 1.51 N N
17 C17 C18 C C doub 1.38 N Y
18 C17 C22 C C sing 1.38 N Y
19 C18 C19 C C sing 1.38 N Y
20 C19 C20 C C doub 1.38 N Y
21 C20 C21 C C sing 1.38 N Y
22 C21 C22 C C doub 1.38 N Y
23 N1 HN1 N H sing 1.01 N N
24 N1 HN1A N H sing 1.01 N N
25 C2 H2 C H sing 1.09 N N
26 C2 H2A C H sing 1.09 N N
27 C3 H3 C H sing 1.09 N N
28 C3 H3A C H sing 1.09 N N
29 C4 H4 C H sing 1.09 N N
30 C4 H4A C H sing 1.09 N N
31 N7 HN7 N H sing 0.97 N N
32 C10 H10 C H sing 1.08 N N
33 C11 H11 C H sing 1.08 N N
34 C13 H13 C H sing 1.08 N N
35 C14 H14 C H sing 1.08 N N
36 C16 H16 C H sing 1.09 N N
37 C16 H16A C H sing 1.09 N N
38 C18 H18 C H sing 1.08 N N
39 C19 H19 C H sing 1.08 N N
40 C20 H20 C H sing 1.08 N N
41 C21 H21 C H sing 1.08 N N
42 C22 H22 C H sing 1.08 N N



4BS : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
4BS 3chr Open in New Window Bound ligand 1 1