Chemical Components in the PDB

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W2C : Summary

Code

W2C

One-letter code

X

Molecule name

(2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide

Systematic names

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

Formula

C22 H24 N4 O2

Formal charge

0

Molecular weight

376.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(C=[N@H])Cc2ccc(c1ccc(C#N)cc1)cc2)C3NCCC(O)C3
SMILES CACTVS 3.385 O[CH]1CCN[CH](C1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2CC(CCN2)O)c3ccc(cc3)C#N
Canonical SMILES CACTVS 3.385 O[C@H]1CCN[C@@H](C1)C(=O)N[C@@H](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C/[C@H](Cc1ccc(cc1)c2ccc(cc2)C#N)NC(=O)[C@@H]3C[C@H](CCN3)O

IUPAC InChI

InChI=1S/C22H24N4O2/c23-13-16-3-7-18(8-4-16)17-5-1-15(2-6-17)11-19(14-24)26-22(28)21-12-20(27)9-10-25-21/h1-8,14,19-21,24-25,27H,9-12H2,(H,26,28)/b24-14+/t19-,20-,21-/m0/s1

IUPAC InChI key

IOCQAXABAZCRSK-QCXLXSPFSA-N
W2C

wwPDB Information

Atom count

52 (28 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