Chemical Components in the PDB

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CWA : Summary

Code

CWA

One-letter code

X

Molecule name

(4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one
OpenEye OEToolkits 2.0.6 (4~{R})-4-[5-[bis(fluoranyl)methyl]imidazol-1-yl]-3,3-dimethyl-4~{H}-isochromen-1-one

Formula

C15 H14 F2 N2 O2

Formal charge

0

Molecular weight

292.281 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc2C(C(C)(C)OC(c2cc1)=O)n3cncc3C(F)F
SMILES CACTVS 3.385 CC1(C)OC(=O)c2ccccc2[CH]1n3cncc3C(F)F
SMILES OpenEye OEToolkits 2.0.6 CC1(C(c2ccccc2C(=O)O1)n3cncc3C(F)F)C
Canonical SMILES CACTVS 3.385 CC1(C)OC(=O)c2ccccc2[C@H]1n3cncc3C(F)F
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1([C@@H](c2ccccc2C(=O)O1)n3cncc3C(F)F)C

IUPAC InChI

InChI=1S/C15H14F2N2O2/c1-15(2)12(19-8-18-7-11(19)13(16)17)9-5-3-4-6-10(9)14(20)21-15/h3-8,12-13H,1-2H3/t12-/m1/s1

IUPAC InChI key

LAMQMSRGFJHTEW-GFCCVEGCSA-N
CWA

wwPDB Information

Atom count

35 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-05

Last modified at

2017-12-22

Status

Released

Obsoleted

Not Assigned