Chemical Components in the PDB

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1A2 : Summary

Code

1A2

One-letter code

X

Molecule name

5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-[(4'-amino-1'-ethyl-5',8'-difluoro-1H,1'H-spiro[piperidine-4,2'-quinazolin]-1-yl)carbonyl]-3,4-dihydropyridine-2-carbonitrile
OpenEye OEToolkits 1.5.0 5-(4'-amino-1'-ethyl-5',8'-difluoro-spiro[piperidine-4,2'-quinazoline]-1-yl)carbonyl-3,4-dihydropyridine-2-carbonitrile

Formula

C21 H22 F2 N6 O

Formal charge

0

Molecular weight

412.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 N#CC4=NC=C(C(=O)N3CCC2(N=C(c1c(c(F)ccc1F)N2CC)N)CC3)CC4
SMILES CACTVS 3.341 CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
SMILES OpenEye OEToolkits 1.5.0 CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F
Canonical SMILES CACTVS 3.341 CCN1c2c(F)ccc(F)c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N
Canonical SMILES OpenEye OEToolkits 1.5.0 CCN1c2c(ccc(c2C(=NC13CCN(CC3)C(=O)C4=CN=C(CC4)C#N)N)F)F

IUPAC InChI

InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

IUPAC InChI key

QCFIRACCCDFXIP-UHFFFAOYSA-N
1A2

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-12-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned