Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

GDI : Summary

Code

GDI

One-letter code

X

Molecule name

(2S)-N-[(2S)-1-AZANYLIDENE-3-[4-(4-CYANOPHENYL)PHENYL]PROPAN-2-YL]PIPERIDINE-2-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]piperidine-2-carboxamide
OpenEye OEToolkits 1.9.2 (2S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]piperidine-2-carboxamide

Formula

C22 H24 N4 O

Formal charge

0

Molecular weight

360.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCCC3
SMILES CACTVS 3.385 N=C[CH](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[CH]3CCCCN3
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2CCCCN2)c3ccc(cc3)C#N
Canonical SMILES CACTVS 3.385 N=C[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3CCCCN3

IUPAC InChI

InChI=1S/C22H24N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,15,20-21,24-25H,1-3,12-13H2,(H,26,27)/b24-15+/t20-,21-/m0/s1

IUPAC InChI key

KWNFNOGHHWZOOZ-LZZAFKOHSA-N
GDI

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-10-31

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned