Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

SB5 : Summary

Code

SB5

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C17 H16 F N5

Formal charge

0

Molecular weight

309.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(c1ncn(c1c2nc(ncc2)N)CC3CC3)cc4
SMILES CACTVS 3.341 Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F
Canonical SMILES CACTVS 3.341 Nc1nccc(n1)c2n(CC3CC3)cnc2c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1c2c(n(cn2)CC3CC3)c4ccnc(n4)N)F

IUPAC InChI

InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

IUPAC InChI key

DFEYXQGDDCDXJK-UHFFFAOYSA-N
SB5

wwPDB Information

Atom count

39 (23 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

2011-06-04

Status

Released

Obsoleted

Not Assigned