Chemical Components in the PDB

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U6B : Summary

Code

U6B

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 4-amino-N-[(2S,3E)-1-(4'-cyanobiphenyl-4-yl)-3-iminopropan-2-yl]tetrahydro-2H-pyran-4-carboxamide
OpenEye OEToolkits 1.9.2 4-azanyl-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]oxane-4-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)C3(N)CCOCC3
SMILES CACTVS 3.385 NC1(CCOCC1)C(=O)N[CH](Cc2ccc(cc2)c3ccc(cc3)C#N)C=N
SMILES OpenEye OEToolkits 1.9.2 c1cc(ccc1CC(C=N)NC(=O)C2(CCOCC2)N)c3ccc(cc3)C#N
Canonical SMILES CACTVS 3.385 NC1(CCOCC1)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)C3(CCOCC3)N

IUPAC InChI

InChI=1S/C22H24N4O2/c23-14-17-3-7-19(8-4-17)18-5-1-16(2-6-18)13-20(15-24)26-21(27)22(25)9-11-28-12-10-22/h1-8,15,20,24H,9-13,25H2,(H,26,27)/b24-15+/t20-/m0/s1

IUPAC InChI key

DARWOCJYMDFZES-UDIPQKBFSA-N
U6B

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