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LKP : Summary

Code

LKP

One-letter code

X

Molecule name

trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
OpenEye OEToolkits 2.0.7 4-[(1~{R})-2-[(5~{S})-6-fluoranyl-5~{H}-imidazo[1,5-b]isoindol-5-yl]-1-oxidanyl-ethyl]cyclohexan-1-ol

Formula

C18 H21 F N2 O2

Formal charge

0

Molecular weight

316.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
SMILES CACTVS 3.385 O[CH]1CC[CH](CC1)[CH](O)C[CH]2n3cncc3c4cccc(F)c24
SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(c(c1)F)C(n3c2cnc3)CC(C4CCC(CC4)O)O
Canonical SMILES CACTVS 3.385 O[C@H]1CC[C@@H](CC1)[C@H](O)C[C@@H]2n3cncc3c4cccc(F)c24
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc-2c(c(c1)F)[C@@H](n3c2cnc3)C[C@H](C4CCC(CC4)O)O

IUPAC InChI

InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1

IUPAC InChI key

YGACXVRLDHEXKY-WXRXAMBDSA-N
LKP

wwPDB Information

Atom count

44 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned