Chemical Components in the PDB

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29E : Summary

Code

29E

One-letter code

X

Molecule name

(3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S)-N-methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
OpenEye OEToolkits 1.7.6 (3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-yl-propan-1-amine

Formula

C18 H19 N O S

Formal charge

0

Molecular weight

297.415 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1cccc2c1cccc2)C(c3sccc3)CCNC
SMILES CACTVS 3.385 CNCC[CH](Oc1cccc2ccccc12)c3sccc3
SMILES OpenEye OEToolkits 1.7.6 CNCCC(c1cccs1)Oc2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 CNCC[C@H](Oc1cccc2ccccc12)c3sccc3
Canonical SMILES OpenEye OEToolkits 1.7.6 CNCC[C@@H](c1cccs1)Oc2cccc3c2cccc3

IUPAC InChI

InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

IUPAC InChI key

ZEUITGRIYCTCEM-KRWDZBQOSA-N
29E

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-11

Last modified at

2013-10-11

Status

Released

Obsoleted

Not Assigned



29E : Atoms of Molecule

Total Number of Atoms: 40
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C C C N N N 0 2.4 5.059 -0.458
2 C1 C C1 N N N 0 1.913 2.687 -0.454
3 C10 C C10 N Y N 0 -4.754 0.618 1.116
4 C11 C C11 N Y N 0 -3.64 1.152 1.761
5 C12 C C12 N Y N 0 -2.383 0.933 1.286
6 C13 C C13 N Y N 0 -2.203 0.159 0.13
7 C14 C C14 N Y N 0 1.993 -1.12 -0.074
8 C15 C C15 N Y N 0 2.699 -1.902 -0.892
9 C16 C C16 N Y N 0 3.107 -3.105 -0.341
10 C17 C C17 N Y N 0 2.725 -3.303 0.922
11 C2 C C2 N N N 0 2.415 1.322 0.019
12 C3 C C3 S N N 0 1.438 0.235 -0.432
13 C4 C C4 N Y N 0 -0.916 -0.089 -0.393
14 C5 C C5 N Y N 0 -0.783 -0.843 -1.524
15 C6 C C6 N Y N 0 -1.898 -1.379 -2.163
16 C7 C C7 N Y N 0 -3.154 -1.16 -1.686
17 C8 C C8 N Y N 0 -3.335 -0.384 -0.527
18 C9 C C9 N Y N 0 -4.616 -0.138 -0.0080
19 H1 H H1 N N N 0 2.332 5.08 -1.546
20 H10 H H10 N N N 0 1.298 0.296 -1.512
21 H11 H H11 N N N 0 2.949 -4.181 1.509
22 H12 H H12 N N N 0 3.688 -3.829 -0.893
23 H13 H H13 N N N 0 2.936 -1.618 -1.907
24 H14 H H14 N N N 0 -1.529 1.353 1.797
25 H15 H H15 N N N 0 -3.776 1.748 2.651
26 H16 H H16 N N N 0 -5.74 0.806 1.514
27 H17 H H17 N N N 0 -5.488 -0.546 -0.497
28 H18 H H18 N N N 0 -4.008 -1.583 -2.194
29 H19 H H19 N N N 0 -1.764 -1.975 -3.054
30 H2 H H2 N N N 0 1.421 5.27 -0.029
31 H20 H H20 N N N 0 0.203 -1.033 -1.924
32 H3 H H3 N N N 0 3.113 5.813 -0.124
33 H4 H H4 N N N 0 2.984 3.706 0.979
34 H6 H H6 N N N 0 0.93 2.882 -0.025
35 H7 H H7 N N N 0 1.842 2.691 -1.542
36 H8 H H8 N N N 0 3.398 1.128 -0.41
37 H9 H H9 N N N 0 2.487 1.317 1.107
38 N N N N N N 0 2.851 3.731 -0.021
39 O O O N N N 0 0.181 0.422 0.222
40 S S S N Y N 0 1.802 -1.915 1.483



29E : 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 C7 C6 C C doub 1.36 N Y
2 C7 C8 C C sing 1.41 N Y
3 C6 C5 C C sing 1.39 N Y
4 S C17 S C sing 1.76 N Y
5 S C14 S C sing 1.76 N Y
6 C9 C8 C C doub 1.4 N Y
7 C9 C10 C C sing 1.36 N Y
8 C17 C16 C C doub 1.33 N Y
9 C8 C13 C C sing 1.42 N Y
10 C5 C4 C C doub 1.37 N Y
11 C10 C11 C C doub 1.39 N Y
12 C13 C4 C C sing 1.41 N Y
13 C13 C12 C C doub 1.4 N Y
14 C4 O C O sing 1.36 N N
15 C16 C15 C C sing 1.38 N Y
16 C14 C3 C C sing 1.51 N N
17 C14 C15 C C doub 1.33 N Y
18 C11 C12 C C sing 1.36 N Y
19 C3 O C O sing 1.43 N N
20 C3 C2 C C sing 1.53 N N
21 C2 C1 C C sing 1.53 N N
22 C1 N C N sing 1.47 N N
23 C N C N sing 1.47 N N
24 C H1 C H sing 1.09 N N
25 C H2 C H sing 1.09 N N
26 C H3 C H sing 1.09 N N
27 N H4 N H sing 1.01 N N
28 C1 H6 C H sing 1.09 N N
29 C1 H7 C H sing 1.09 N N
30 C2 H8 C H sing 1.09 N N
31 C2 H9 C H sing 1.09 N N
32 C3 H10 C H sing 1.09 N N
33 C17 H11 C H sing 1.08 N N
34 C16 H12 C H sing 1.08 N N
35 C15 H13 C H sing 1.08 N N
36 C12 H14 C H sing 1.08 N N
37 C11 H15 C H sing 1.08 N N
38 C10 H16 C H sing 1.08 N N
39 C9 H17 C H sing 1.08 N N
40 C7 H18 C H sing 1.08 N N
41 C6 H19 C H sing 1.08 N N
42 C5 H20 C H sing 1.08 N N



29E : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
29E 4mm6 Open in New Window Bound ligand 1 1
29E 4mmd Open in New Window Bound ligand 2 1