Chemical Components in the PDB

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FBI : Summary

Code

FBI

One-letter code

X

Molecule name

7-[4-(4-FLUORO-PHENYL)-6-ISOPROPYL-2-(METHANESULFONYL-METHYL-AMINO)-PYRIMIDIN-5-YL] -3,5-DIHYDROXY-HEPTANOIC ACID

Synonyms

ROSUVASTATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-7-{4-(4-fluorophenyl)-6-(1-methylethyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl}-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonyl-amino)-6-propan-2-yl-pyrimidin-5-yl]-3,5-dihydroxy-heptanoic acid

Formula

C22 H30 F N3 O6 S

Formal charge

0

Molecular weight

483.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(N(c1nc(c(c(n1)C(C)C)CCC(O)CC(O)CC(=O)O)c2ccc(F)cc2)C)C
SMILES CACTVS 3.341 CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[CH](O)C[CH](O)CC(O)=O)N(C)[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O
Canonical SMILES CACTVS 3.341 CC(C)c1nc(nc(c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(O)=O)N(C)[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O

IUPAC InChI

InChI=1S/C22H30FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-8,13,16-17,27-28H,9-12H2,1-4H3,(H,29,30)/t16-,17-/m1/s1

IUPAC InChI key

ZVPAUNJUMAQCNK-IAGOWNOFSA-N
FBI

wwPDB Information

Atom count

63 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned