Chemical Components in the PDB

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E3R : Summary

Code

E3R

One-letter code

X

Molecule name

7-[(6aR,9R,10aR)-1-Hydroxy-9-(hydroxymethyl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-3-yl]- 7-methyloctanenitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-[(6~{a}~{R},9~{R},10~{a}~{R})-9-(hydroxymethyl)-6,6-dimethyl-1-oxidanyl-6~{a},7,8,9,10,10~{a}-hexahydrobenzo[c]chromen-3-yl]-7-methyl-octanenitrile

Formula

C25 H37 N O3

Formal charge

0

Molecular weight

399.566 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(CCCCCC#N)c1cc(O)c2[CH]3C[CH](CO)CC[CH]3C(C)(C)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CC1(C2CCC(CC2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C
Canonical SMILES CACTVS 3.385 CC(C)(CCCCCC#N)c1cc(O)c2[C@@H]3C[C@H](CO)CC[C@H]3C(C)(C)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1([C@@H]2CC[C@H](C[C@H]2c3c(cc(cc3O1)C(C)(C)CCCCCC#N)O)CO)C

IUPAC InChI

InChI=1S/C25H37NO3/c1-24(2,11-7-5-6-8-12-26)18-14-21(28)23-19-13-17(16-27)9-10-20(19)25(3,4)29-22(23)15-18/h14-15,17,19-20,27-28H,5-11,13,16H2,1-4H3/t17-,19-,20-/m1/s1

IUPAC InChI key

FTYAKKNPQHUECV-MISYRCLQSA-N
E3R

wwPDB Information

Atom count

66 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-17

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned