Chemical Components in the PDB

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ZI1 : Summary

Code

ZI1

One-letter code

X

Molecule name

3-[(1R)-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(1~{R})-1-[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-bis(fluoranyl)benzamide

Formula

C19 H12 Br F5 N2 O3

Formal charge

0

Molecular weight

491.206 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 CC(c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F
Canonical SMILES CACTVS 3.385 C[C@@H](Oc1ccc(F)c(C(N)=O)c1F)c2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](c1nc(c(o1)Br)c2ccc(cc2)C(F)(F)F)Oc3ccc(c(c3F)C(=O)N)F

IUPAC InChI

InChI=1S/C19H12BrF5N2O3/c1-8(29-12-7-6-11(21)13(14(12)22)17(26)28)18-27-15(16(20)30-18)9-2-4-10(5-3-9)19(23,24)25/h2-8H,1H3,(H2,26,28)/t8-/m1/s1

IUPAC InChI key

VMZXYVWYPGADSK-MRVPVSSYSA-N
ZI1

wwPDB Information

Atom count

42 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-10

Last modified at

2020-01-10

Status

Released

Obsoleted

Not Assigned