Chemical Components in the PDB

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FHJ : Summary

Code

FHJ

One-letter code

X

Molecule name

dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 dimethyl (1S,2S,3R,4R)-1-[(1S)-2-(4-methylphenyl)-1-(phenylamino)ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
OpenEye OEToolkits 2.0.6 dimethyl (1~{S},2~{S},3~{R},4~{R})-1-[(1~{S})-2-(4-methylphenyl)-1-phenylazanyl-ethyl]-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

Formula

C25 H27 N O5

Formal charge

0

Molecular weight

421.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1)NC(C32C(C(=O)OC)C(C(O2)C=C3)C(=O)OC)Cc4ccc(cc4)C
SMILES CACTVS 3.385 COC(=O)[CH]1[CH]2O[C](C=C2)([CH](Cc3ccc(C)cc3)Nc4ccccc4)[CH]1C(=O)OC
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)CC(C23C=CC(O2)C(C3C(=O)OC)C(=O)OC)Nc4ccccc4
Canonical SMILES CACTVS 3.385 COC(=O)[C@H]1[C@@H]2O[C@](C=C2)([C@H](Cc3ccc(C)cc3)Nc4ccccc4)[C@H]1C(=O)OC
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)C[C@@H]([C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C(=O)OC)C(=O)OC)Nc4ccccc4

IUPAC InChI

InChI=1S/C25H27NO5/c1-16-9-11-17(12-10-16)15-20(26-18-7-5-4-6-8-18)25-14-13-19(31-25)21(23(27)29-2)22(25)24(28)30-3/h4-14,19-22,26H,15H2,1-3H3/t19-,20+,21+,22-,25-/m1/s1

IUPAC InChI key

AOCBOTNEIQNHIY-OAKYZLIPSA-N
FHJ

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-02

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned