Chemical Components in the PDB

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QFO : Summary

Code

QFO

One-letter code

X

Molecule name

(3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,4R)-3-fluoro-1-(4-{[8-{3-[(methanesulfonyl)methyl]azetidin-1-yl}-5-(propan-2-yl)-2,7-naphthyridin-3-yl]amino}pyrimidin-2-yl)-3-methylpiperidin-4-ol
OpenEye OEToolkits 2.0.7 (3~{S},4~{R})-3-fluoranyl-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

Formula

C26 H34 F N7 O3 S

Formal charge

0

Molecular weight

543.657 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CS(=O)(=O)CC1CN(C1)c1ncc(C(C)C)c2cc(ncc21)Nc1nc(ncc1)N1CCC(O)C(C)(F)C1
SMILES CACTVS 3.385 CC(C)c1cnc(N2CC(C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[CH](O)[C](C)(F)C5)cc13
SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CCC(C(C4)(C)F)O)N5CC(C5)CS(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(C)c1cnc(N2CC(C2)C[S](C)(=O)=O)c3cnc(Nc4ccnc(n4)N5CC[C@@H](O)[C@@](C)(F)C5)cc13
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)c1cnc(c2c1cc(nc2)Nc3ccnc(n3)N4CC[C@H]([C@@](C4)(C)F)O)N5CC(C5)CS(=O)(=O)C

IUPAC InChI

InChI=1S/C26H34FN7O3S/c1-16(2)19-10-30-24(34-12-17(13-34)14-38(4,36)37)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1

IUPAC InChI key

KBRHRZPPQDIMOA-RLWLMLJZSA-N
QFO

wwPDB Information

Atom count

72 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-08

Last modified at

2022-07-22

Status

Released

Obsoleted

Not Assigned