Chemical Components in the PDB

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FRL : Summary

Code

FRL

One-letter code

X

Molecule name

1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Synonyms

FR266364

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1S,2S)-1-{2-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]ethyl}-2-hydroxypropyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.0 1-[(4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxy-pentan-3-yl]imidazole-4-carboxamide

Formula

C22 H21 Cl N4 O3

Formal charge

0

Molecular weight

424.88 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(N)c1ncn(c1)C(C(O)C)CCc2cccc3nc(oc23)c4ccc(Cl)cc4
SMILES CACTVS 3.341 C[CH](O)[CH](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@H](CCc1cccc2nc(oc12)c3ccc(Cl)cc3)n4cnc(c4)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(CCc1cccc2c1oc(n2)c3ccc(cc3)Cl)n4cc(nc4)C(=O)N)O

IUPAC InChI

InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1

IUPAC InChI key

SMFRBBHLVBWHGB-DJJJIMSYSA-N
FRL

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-02-07

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned