Chemical Components in the PDB

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FR7 : Summary

Code

FR7

One-letter code

X

Molecule name

1-{(1R,2S)-1-[2-(2,3,-DICHLOROPHENYL)ETHYL]-2-HYDROXYPROPYL}-1H-IMIDAZOLE-4-CARBOXAMIDE

Synonyms

FR239087

Systematic names

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

Formula

C15 H17 Cl2 N3 O2

Formal charge

0

Molecular weight

342.22 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1cccc(c1Cl)CCC(n2cc(nc2)C(=O)N)C(O)C
SMILES CACTVS 3.341 C[CH](O)[CH](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O
Canonical SMILES CACTVS 3.341 C[C@H](O)[C@@H](CCc1cccc(Cl)c1Cl)n2cnc(c2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]([C@@H](CCc1cccc(c1Cl)Cl)n2cc(nc2)C(=O)N)O

IUPAC InChI

InChI=1S/C15H17Cl2N3O2/c1-9(21)13(20-7-12(15(18)22)19-8-20)6-5-10-3-2-4-11(16)14(10)17/h2-4,7-9,13,21H,5-6H2,1H3,(H2,18,22)/t9-,13+/m0/s1

IUPAC InChI key

HCJYSIGJDKNVRU-TVQRCGJNSA-N
FR7

wwPDB Information

Atom count

39 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned