Chemical Components in the PDB

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60L : Summary

Code

60L

One-letter code

X

Molecule name

~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine

Formula

C12 H13 N S

Formal charge

0

Molecular weight

203.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CNCc1cccc(c1)c2sccc2
SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2cccs2
Canonical SMILES CACTVS 3.385 CNCc1cccc(c1)c2sccc2
Canonical SMILES OpenEye OEToolkits 2.0.4 CNCc1cccc(c1)c2cccs2

IUPAC InChI

InChI=1S/C12H13NS/c1-13-9-10-4-2-5-11(8-10)12-6-3-7-14-12/h2-8,13H,9H2,1H3

IUPAC InChI key

BIULJOFRQMLCQK-UHFFFAOYSA-N
60L

wwPDB Information

Atom count

27 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-10

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned



60L : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 S8 S S1 N Y N 0 -2.214 -1.531 0.189
2 C14 C C1 N N N 0 4.797 -1.855 -0.396
3 N13 N N1 N N N 0 3.645 -0.973 -0.626
4 C12 C C2 N N N 0 3.101 -0.475 0.644
5 C2 C C3 N Y N 0 1.924 0.424 0.368
6 C3 C C4 N Y N 0 2.121 1.781 0.18
7 C4 C C5 N Y N 0 1.046 2.614 -0.074
8 C5 C C6 N Y N 0 -0.231 2.095 -0.143
9 C6 C C7 N Y N 0 -0.437 0.728 0.045
10 C1 C C8 N Y N 0 0.653 -0.108 0.297
11 C7 C C9 N Y N 0 -1.802 0.166 -0.026
12 H1 H H1 N N N 0 5.578 -1.304 0.127
13 C11 C C10 N Y N 0 -2.924 0.873 -0.266
14 C10 C C11 N Y N 0 -4.084 0.127 -0.285
15 C9 C C12 N Y N 0 -3.919 -1.181 -0.063
16 H2 H H2 N N N 0 4.487 -2.707 0.21
17 H3 H H3 N N N 0 5.181 -2.21 -1.352
18 H4 H H4 N N N 0 3.892 -0.21 -1.238
19 H6 H H6 N N N 0 2.779 -1.317 1.256
20 H7 H H7 N N N 0 3.871 0.086 1.174
21 H8 H H8 N N N 0 3.118 2.192 0.232
22 H9 H H9 N N N 0 1.206 3.672 -0.219
23 H10 H H10 N N N 0 -1.07 2.746 -0.341
24 H11 H H11 N N N 0 0.501 -1.167 0.44
25 H12 H H12 N N N 0 -2.915 1.941 -0.43
26 H13 H H13 N N N 0 -5.054 0.567 -0.466
27 H14 H H14 N N N 0 -4.714 -1.912 -0.043



60L : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C3 C C doub 1.38 N Y
2 C4 C5 C C sing 1.38 N Y
3 C3 C2 C C sing 1.38 N Y
4 C14 N13 C N sing 1.47 N N
5 N13 C12 N C sing 1.47 N N
6 C5 C6 C C doub 1.4 N Y
7 C2 C12 C C sing 1.51 N N
8 C2 C1 C C doub 1.38 N Y
9 C6 C1 C C sing 1.4 N Y
10 C6 C7 C C sing 1.48 N N
11 C7 C11 C C doub 1.35 N Y
12 C7 S8 C S sing 1.76 N Y
13 C11 C10 C C sing 1.38 N Y
14 C10 C9 C C doub 1.34 N Y
15 S8 C9 S C sing 1.76 N Y
16 C14 H1 C H sing 1.09 N N
17 C14 H2 C H sing 1.09 N N
18 C14 H3 C H sing 1.09 N N
19 N13 H4 N H sing 1.01 N N
20 C12 H6 C H sing 1.09 N N
21 C12 H7 C H sing 1.09 N N
22 C3 H8 C H sing 1.08 N N
23 C4 H9 C H sing 1.08 N N
24 C5 H10 C H sing 1.08 N N
25 C1 H11 C H sing 1.08 N N
26 C11 H12 C H sing 1.08 N N
27 C10 H13 C H sing 1.08 N N
28 C9 H14 C H sing 1.08 N N



60L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
60L 6br4 Open in New Window Bound ligand 1 1