Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

3UT : Summary

Code

3UT

One-letter code

X

Molecule name

(5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine
OpenEye OEToolkits 1.9.2 (4S)-3'-(3,6-dihydro-2H-pyran-5-yl)-1'-fluoranyl-7'-(2-fluoranylpyridin-3-yl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine

Formula

C24 H18 F2 N4 O3

Formal charge

0

Molecular weight

448.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ncccc1c6cc5c(Oc3c(F)nc(C2=CCCOC2)cc3C54N=C(OC4)N)cc6
SMILES CACTVS 3.385 NC1=N[C]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
SMILES OpenEye OEToolkits 1.9.2 c1cc(c(nc1)F)c2ccc3c(c2)C4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6
Canonical SMILES CACTVS 3.385 NC1=N[C@@]2(CO1)c3cc(ccc3Oc4c(F)nc(cc24)C5=CCCOC5)c6cccnc6F
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c(nc1)F)c2ccc3c(c2)[C@@]4(COC(=N4)N)c5cc(nc(c5O3)F)C6=CCCOC6

IUPAC InChI

InChI=1S/C24H18F2N4O3/c25-21-15(4-1-7-28-21)13-5-6-19-16(9-13)24(12-32-23(27)30-24)17-10-18(14-3-2-8-31-11-14)29-22(26)20(17)33-19/h1,3-7,9-10H,2,8,11-12H2,(H2,27,30)/t24-/m0/s1

IUPAC InChI key

JAZOCUNZCUBRJX-DEOSSOPVSA-N
3UT

wwPDB Information

Atom count

51 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-06

Last modified at

2015-02-27

Status

Released

Obsoleted

Not Assigned