Chemical Components in the PDB

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RSK : Summary

Code

RSK

One-letter code

X

Molecule name

(1S,2R)-1,2-diphenylethane-1,2-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 (1S,2R)-1,2-diphenylethane-1,2-diamine

Formula

C14 H16 N2

Formal charge

0

Molecular weight

212.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH]([CH](N)c1ccccc1)c2ccccc2
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(C(c2ccccc2)N)N
Canonical SMILES CACTVS 3.385 N[C@H]([C@H](N)c1ccccc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@H]([C@H](c2ccccc2)N)N

IUPAC InChI

InChI=1S/C14H16N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-14H,15-16H2/t13-,14+

IUPAC InChI key

PONXTPCRRASWKW-OKILXGFUSA-N
RSK

wwPDB Information

Atom count

32 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-03

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned



RSK : Atoms of Molecule

Total Number of Atoms: 32
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 0.058 1.435 -1.195
2 C8 C C1 S N N 0 0.398 0.117 -0.642
3 C9 C C2 N Y N 0 1.873 0.067 -0.335
4 C14 C C3 N Y N 0 2.596 -1.08 -0.604
5 C13 C C4 N Y N 0 3.948 -1.126 -0.322
6 C12 C C5 N Y N 0 4.578 -0.026 0.228
7 C11 C C6 N Y N 0 3.855 1.121 0.497
8 C10 C C7 N Y N 0 2.503 1.17 0.21
9 C1 C C8 R N N 0 -0.398 -0.118 0.643
10 C2 C C9 N Y N 0 -1.873 -0.067 0.336
11 C7 C C10 N Y N 0 -2.596 1.08 0.605
12 C6 C C11 N Y N 0 -3.949 1.126 0.324
13 C5 C C12 N Y N 0 -4.578 0.025 -0.227
14 C4 C C13 N Y N 0 -3.855 -1.122 -0.496
15 C3 C C14 N Y N 0 -2.501 -1.166 -0.219
16 N2 N N2 N N N 0 -0.058 -1.435 1.196
17 H1 H H1 N N N 0 -0.913 1.472 -1.469
18 H2 H H2 N N N 0 0.277 2.17 -0.539
19 H4 H H4 N N N 0 0.152 -0.657 -1.369
20 H5 H H5 N N N 0 2.104 -1.94 -1.034
21 H6 H H6 N N N 0 4.513 -2.023 -0.532
22 H7 H H7 N N N 0 5.634 -0.064 0.453
23 H8 H H8 N N N 0 4.346 1.981 0.928
24 H9 H H9 N N N 0 1.938 2.066 0.42
25 H10 H H10 N N N 0 -0.152 0.656 1.37
26 H11 H H11 N N N 0 -2.105 1.939 1.036
27 H12 H H12 N N N 0 -4.514 2.022 0.535
28 H13 H H13 N N N 0 -5.635 0.061 -0.446
29 H14 H H14 N N N 0 -4.347 -1.982 -0.926
30 H15 H H15 N N N 0 -1.935 -2.061 -0.434
31 H16 H H16 N N N 0 -0.277 -2.17 0.541
32 H17 H H17 N N N 0 0.912 -1.473 1.47



RSK : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C12 C11 C C doub 1.38 N Y
2 C12 C13 C C sing 1.38 N Y
3 C11 C10 C C sing 1.38 N Y
4 C13 C14 C C doub 1.38 N Y
5 C10 C9 C C doub 1.38 N Y
6 C14 C9 C C sing 1.38 N Y
7 N2 C1 N C sing 1.47 N N
8 C9 C8 C C sing 1.51 N N
9 C1 C8 C C sing 1.53 N N
10 C1 C2 C C sing 1.51 N N
11 C8 N1 C N sing 1.47 N N
12 C2 C7 C C doub 1.38 N Y
13 C2 C3 C C sing 1.38 N Y
14 C7 C6 C C sing 1.38 N Y
15 C3 C4 C C doub 1.38 N Y
16 C6 C5 C C doub 1.38 N Y
17 C4 C5 C C sing 1.38 N Y
18 N1 H1 N H sing 1.01 N N
19 N1 H2 N H sing 1.01 N N
20 C8 H4 C H sing 1.09 N N
21 C14 H5 C H sing 1.08 N N
22 C13 H6 C H sing 1.08 N N
23 C12 H7 C H sing 1.08 N N
24 C11 H8 C H sing 1.08 N N
25 C10 H9 C H sing 1.08 N N
26 C1 H10 C H sing 1.09 N N
27 C7 H11 C H sing 1.08 N N
28 C6 H12 C H sing 1.08 N N
29 C5 H13 C H sing 1.08 N N
30 C4 H14 C H sing 1.08 N N
31 C3 H15 C H sing 1.08 N N
32 N2 H16 N H sing 1.01 N N
33 N2 H17 N H sing 1.01 N N



RSK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
RSK 5xf5 Open in New Window Bound ligand 1 1