Chemical Components in the PDB

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1FR : Summary

Code

1FR

One-letter code

X

Molecule name

3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

Synonyms

3-{3-Chloro-5-[5-(1-phenyl-ethylamino)-isoxazolo[5,4-c]pyridin-3-yl]-phenyl}-propan-1-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol
OpenEye OEToolkits 1.5.0 3-[3-chloro-5-[5-[[(1S)-1-phenylethyl]amino]-[1,2]oxazolo[4,5-d]pyridin-3-yl]phenyl]propan-1-ol

Formula

C23 H22 Cl N3 O2

Formal charge

0

Molecular weight

407.893 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4cc(cc(c2noc1cnc(cc12)NC(c3ccccc3)C)c4)CCCO
SMILES CACTVS 3.341 C[CH](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO
Canonical SMILES CACTVS 3.341 C[C@H](Nc1cc2c(onc2c3cc(Cl)cc(CCCO)c3)cn1)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccccc1)Nc2cc3c(cn2)onc3c4cc(cc(c4)Cl)CCCO

IUPAC InChI

InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

IUPAC InChI key

MMGKIHLBFPJYJL-HNNXBMFYSA-N
1FR

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-06-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned