Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

116 : Summary

Code

116

One-letter code

X

Molecule name

7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID

Synonyms

CERIVASTATIN

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)pyridin-3-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxy-heptanoic acid

Formula

C26 H36 F N O5

Formal charge

0

Molecular weight

461.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
SMILES CACTVS 3.341 COCc1c(nc(C(C)C)c(CC[CH](O)C[CH](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CCC(CC(CC(=O)O)O)O
Canonical SMILES CACTVS 3.341 COCc1c(nc(C(C)C)c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c1c2ccc(F)cc2)C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(c(c(c(n1)C(C)C)COC)c2ccc(cc2)F)CC[C@H](C[C@H](CC(=O)O)O)O

IUPAC InChI

InChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1

IUPAC InChI key

SRJZNZZJAOQUOF-WOJBJXKFSA-N
116

wwPDB Information

Atom count

69 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-01-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned