Chemical Components in the PDB

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FR2 : Summary

Code

FR2

One-letter code

X

Molecule name

1-((1R)-1-(HYDROXYMETHYL)-3-PHENYLPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(1R)-1-(hydroxymethyl)-3-phenylpropyl]-1H-imidazole-4-carboxamide
OpenEye OEToolkits 1.5.0 1-[(2R)-1-hydroxy-4-phenyl-butan-2-yl]imidazole-4-carboxamide

Formula

C14 H17 N3 O2

Formal charge

0

Molecular weight

259.304 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ncn(c1)C(CO)CCc2ccccc2)N
SMILES CACTVS 3.341 NC(=O)c1cn(cn1)[CH](CO)CCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCC(CO)n2cc(nc2)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1cn(cn1)[C@@H](CO)CCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CC[C@H](CO)n2cc(nc2)C(=O)N

IUPAC InChI

InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)/t12-/m1/s1

IUPAC InChI key

ZUYUIKKHHBEVHL-GFCCVEGCSA-N
FR2

wwPDB Information

Atom count

36 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-12-13

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned