Chemical Components in the PDB

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5HI : Summary

Code

5HI

One-letter code

X

Molecule name

(3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid

Systematic names

ProgramVersionName
ACDLabs 10.04 (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
OpenEye OEToolkits 1.5.0 (3R,5R)-7-[2-(4-fluorophenyl)-4-[[(1S)-2-hydroxy-1-phenyl-ethyl]carbamoyl]-5-propan-2-yl-imidazol-1-yl]-3,5-dihydroxy-heptanoic acid

Formula

C28 H34 F N3 O6

Formal charge

0

Molecular weight

527.584 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NC(c3ccccc3)CO)C(C)C
SMILES CACTVS 3.341 CC(C)c1n(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)N[CH](CO)c2ccccc2)c3ccc(F)cc3
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(nc(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)C(=O)NC(CO)c3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)N[C@H](CO)c2ccccc2)c3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1c(nc(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)C(=O)N[C@H](CO)c3ccccc3

IUPAC InChI

InChI=1S/C28H34FN3O6/c1-17(2)26-25(28(38)30-23(16-33)18-6-4-3-5-7-18)31-27(19-8-10-20(29)11-9-19)32(26)13-12-21(34)14-22(35)15-24(36)37/h3-11,17,21-23,33-35H,12-16H2,1-2H3,(H,30,38)(H,36,37)/t21-,22-,23-/m1/s1

IUPAC InChI key

YBLASZBVZVCRFU-DNVJHFABSA-N
5HI

wwPDB Information

Atom count

72 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-02-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned