Chemical Components in the PDB

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FIZ : Summary

Code

FIZ

One-letter code

X

Molecule name

2-[(3S,4R)-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[(3~{S},4~{R})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-[2,3-bis(chloranyl)phenyl]-3-methyl-pyrrolo[2,1-f][1,2,4]triazin-4-one

Formula

C22 H25 Cl2 N5 O2

Formal charge

0

Molecular weight

462.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[CH]1N
SMILES OpenEye OEToolkits 2.0.7 CC1C(C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N
Canonical SMILES CACTVS 3.385 C[C@@H]1OCC2(CCN(CC2)C3=Nn4ccc(c5cccc(Cl)c5Cl)c4C(=O)N3C)[C@H]1N
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1[C@@H](C2(CCN(CC2)C3=Nn4ccc(c4C(=O)N3C)c5cccc(c5Cl)Cl)CO1)N

IUPAC InChI

InChI=1S/C22H25Cl2N5O2/c1-13-19(25)22(12-31-13)7-10-28(11-8-22)21-26-29-9-6-15(18(29)20(30)27(21)2)14-4-3-5-16(23)17(14)24/h3-6,9,13,19H,7-8,10-12,25H2,1-2H3/t13-,19-/m0/s1

IUPAC InChI key

CRDRKYXRTQUBHK-DJJJIMSYSA-N
FIZ

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-04-28

Last modified at

2023-02-10

Status

Released

Obsoleted

Not Assigned