Chemical Components in the PDB

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0I1 : Summary

Code

0I1

One-letter code

X

Molecule name

(3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (3-fluoroazetidin-1-yl){1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl}methanone
OpenEye OEToolkits 2.0.7 (3-fluoranylazetidin-1-yl)-[1-[4-(4-fluorophenyl)pyrimidin-5-yl]piperidin-4-yl]methanone

Formula

C19 H20 F2 N4 O

Formal charge

0

Molecular weight

358.385 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC1CN(C1)C(=O)C1CCN(CC1)c1cncnc1c1ccc(F)cc1
SMILES CACTVS 3.385 FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F
Canonical SMILES CACTVS 3.385 FC1CN(C1)C(=O)C2CCN(CC2)c3cncnc3c4ccc(F)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(cncn2)N3CCC(CC3)C(=O)N4CC(C4)F)F

IUPAC InChI

InChI=1S/C19H20F2N4O/c20-15-3-1-13(2-4-15)18-17(9-22-12-23-18)24-7-5-14(6-8-24)19(26)25-10-16(21)11-25/h1-4,9,12,14,16H,5-8,10-11H2

IUPAC InChI key

UTHXOPCOQREWLE-UHFFFAOYSA-N
0I1

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-09

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned