Chemical Components in the PDB

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LEY : Summary

Code

LEY

One-letter code

X

Molecule name

N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1H-imidazole-5-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[(4-fluorophenyl)methyl]-2-propan-2-yl-1~{H}-imidazole-5-carboxamide

Formula

C14 H16 F N3 O

Formal charge

0

Molecular weight

261.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n2c(C(NCc1ccc(cc1)F)=O)cnc2C(C)C
SMILES CACTVS 3.385 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2
SMILES OpenEye OEToolkits 2.0.6 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F
Canonical SMILES CACTVS 3.385 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(F)cc2
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)c1[nH]c(cn1)C(=O)NCc2ccc(cc2)F

IUPAC InChI

InChI=1S/C14H16FN3O/c1-9(2)13-16-8-12(18-13)14(19)17-7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3,(H,16,18)(H,17,19)

IUPAC InChI key

TURNDZZBBPNUCW-UHFFFAOYSA-N
LEY

wwPDB Information

Atom count

35 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-22

Last modified at

2019-05-03

Status

Released

Obsoleted

Not Assigned