Chemical Components in the PDB

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SB4 : Summary

Code

SB4

One-letter code

X

Molecule name

4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE

Synonyms

SB220025

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.5.0 4-[5-(4-fluorophenyl)-3-piperidin-4-yl-imidazol-4-yl]pyrimidin-2-amine

Formula

C18 H19 F N6

Formal charge

0

Molecular weight

338.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4
SMILES CACTVS 3.341 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F
Canonical SMILES CACTVS 3.341 Nc1nccc(n1)c2n(cnc2c3ccc(F)cc3)C4CCNCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n(cn2)C3CCNCC3)c4ccnc(n4)N)F

IUPAC InChI

InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)

IUPAC InChI key

VSPFURGQAYMVAN-UHFFFAOYSA-N
SB4

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned