Chemical Components in the PDB

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V8D : Summary

Code

V8D

One-letter code

X

Molecule name

ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate
OpenEye OEToolkits 2.0.7 ethyl 3-[(1~{R})-1-phenylethyl]imidazole-4-carboxylate

Formula

C14 H16 N2 O2

Formal charge

0

Molecular weight

244.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C)(n1c(cnc1)C(OCC)=O)c2ccccc2
SMILES CACTVS 3.385 CCOC(=O)c1cncn1[CH](C)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cncn1C(C)c2ccccc2
Canonical SMILES CACTVS 3.385 CCOC(=O)c1cncn1[C@H](C)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1cncn1[C@H](C)c2ccccc2

IUPAC InChI

InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1

IUPAC InChI key

NPUKDXXFDDZOKR-LLVKDONJSA-N
V8D

wwPDB Information

Atom count

34 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-14

Last modified at

2020-09-04

Status

Released

Obsoleted

Not Assigned