Chemical Components in the PDB

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ULM : Summary

Code

ULM

One-letter code

X

Molecule name

(6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (6R,7S)-4-[(3,3-difluorocyclobutyl)oxy]-6-fluoro-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-ol
OpenEye OEToolkits 2.0.7 (6~{R},7~{S})-4-[3,3-bis(fluoranyl)cyclobutyl]oxy-6-fluoranyl-1-(trifluoromethyl)-6,7-dihydro-5~{H}-cyclopenta[c]pyridin-7-ol

Formula

C13 H11 F6 N O2

Formal charge

0

Molecular weight

327.222 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(cnc(c2c1CC(C2O)F)C(F)(F)F)OC3CC(C3)(F)F
SMILES CACTVS 3.385 O[CH]1[CH](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(c(n1)C(F)(F)F)C(C(C2)F)O)OC3CC(C3)(F)F
Canonical SMILES CACTVS 3.385 O[C@@H]1[C@H](F)Cc2c(OC3CC(F)(F)C3)cnc(c12)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1c(c2c(c(n1)C(F)(F)F)[C@@H]([C@@H](C2)F)O)OC3CC(C3)(F)F

IUPAC InChI

InChI=1S/C13H11F6NO2/c14-7-1-6-8(22-5-2-12(15,16)3-5)4-20-11(13(17,18)19)9(6)10(7)21/h4-5,7,10,21H,1-3H2/t7-,10-/m1/s1

IUPAC InChI key

PUEJLMQBKXIGPV-GMSGAONNSA-N
ULM

wwPDB Information

Atom count

33 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-22

Last modified at

2021-05-21

Status

Released

Obsoleted

Not Assigned