Chemical Components in the PDB

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RRK : Summary

Code

RRK

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-1,2-diphenylethane-1,2-diamine
OpenEye OEToolkits 1.9.2 (1R,2R)-1,2-diphenylethane-1,2-diamine

Formula

C14 H16 N2

Formal charge

0

Molecular weight

212.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(c1ccccc1)N)(c2ccccc2)N
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-/m1/s1

IUPAC InChI key

PONXTPCRRASWKW-ZIAGYGMSSA-N
RRK

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

2015-08-21

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned