Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B14 : Summary

Code

B14

One-letter code

X

Molecule name

1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(4'-amino-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]pyridine-2-carbonitrile
OpenEye OEToolkits 1.5.0 5-(4-amino-5,8-difluoro-spiro[1H-quinazoline-2,4'-piperidine]-1'-yl)carbonylpyridine-2-carbonitrile

Formula

C19 H16 F2 N6 O

Formal charge

0

Molecular weight

382.367 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#Cc1ncc(cc1)C(=O)N4CCC3(N=C(c2c(c(F)ccc2F)N3)N)CC4
SMILES CACTVS 3.341 NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N
Canonical SMILES CACTVS 3.341 NC1=NC2(CCN(CC2)C(=O)c3ccc(nc3)C#N)Nc4c(F)ccc(F)c14
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ncc1C(=O)N2CCC3(CC2)Nc4c(ccc(c4C(=N3)N)F)F)C#N

IUPAC InChI

InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

IUPAC InChI key

GIZYIOOBBUHOBS-UHFFFAOYSA-N
B14

wwPDB Information

Atom count

44 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-10-03

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned