Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

X5R : Summary

Code

X5R

One-letter code

X

Molecule name

methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2E)-3-{(4Z)-4-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-1-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl}prop-2-enoate
OpenEye OEToolkits 2.0.7 methyl (~{E})-3-[(4~{Z})-4-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-1-methyl-5-oxidanylidene-imidazol-2-yl]prop-2-enoate

Formula

C15 H12 F2 N2 O4

Formal charge

0

Molecular weight

322.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(=C\c2cc(F)c(O)c(F)c2)\N=C(/C=C/C(=O)OC)N1C
SMILES CACTVS 3.385 COC(=O)C=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1C
SMILES OpenEye OEToolkits 2.0.7 CN1C(=NC(=Cc2cc(c(c(c2)F)O)F)C1=O)C=CC(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)\C=C\C1=NC(=C\c2cc(F)c(O)c(F)c2)/C(=O)N1C
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C(=N/C(=C\c2cc(c(c(c2)F)O)F)/C1=O)/C=C/C(=O)OC

IUPAC InChI

InChI=1S/C15H12F2N2O4/c1-19-12(3-4-13(20)23-2)18-11(15(19)22)7-8-5-9(16)14(21)10(17)6-8/h3-7,21H,1-2H3/b4-3+,11-7-

IUPAC InChI key

LXQQJPJEYBZZSO-ZDVGJPJSSA-N
X5R

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-31

Last modified at

2023-05-05

Status

Released

Obsoleted

Not Assigned