Chemical Components in the PDB

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ZOO : Summary

Code

ZOO

One-letter code

X

Molecule name

(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits 1.7.0 (5R)-2-azanyl-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methyl-imidazol-4-one

Formula

C22 H19 F4 N3 O2

Formal charge

0

Molecular weight

433.399 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2N(C(=NC2(c1cc(C#CCCCF)c(F)cc1)c3ccc(OC(F)F)cc3)N)C
SMILES CACTVS 3.370 CN1C(=N[C](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N
SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)C(N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F
Canonical SMILES CACTVS 3.370 CN1C(=N[C@](C1=O)(c2ccc(OC(F)F)cc2)c3ccc(F)c(c3)C#CCCCF)N
Canonical SMILES OpenEye OEToolkits 1.7.0 CN1C(=O)[C@@](N=C1N)(c2ccc(cc2)OC(F)F)c3ccc(c(c3)C#CCCCF)F

IUPAC InChI

InChI=1S/C22H19F4N3O2/c1-29-19(30)22(28-21(29)27,15-6-9-17(10-7-15)31-20(25)26)16-8-11-18(24)14(13-16)5-3-2-4-12-23/h6-11,13,20H,2,4,12H2,1H3,(H2,27,28)/t22-/m1/s1

IUPAC InChI key

ZSIZOKHLIKKQIV-JOCHJYFZSA-N
ZOO

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-01

Last modified at

2011-08-26

Status

Released

Obsoleted

Not Assigned