Chemical Components in the PDB

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61U : Summary

Code

61U

One-letter code

X

Molecule name

5-fluoranyl-4-[[2-[(1R)-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-fluoranyl-4-[[2-[(1~{R})-1-(1-methylpiperidin-4-yl)-1-oxidanyl-ethyl]-1,6-naphthyridin-7-yl]amino]-2-morpholin-4-yl-benzenecarbonitrile

Formula

C27 H31 F N6 O2

Formal charge

0

Molecular weight

490.572 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1CCC(CC1)[C](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
SMILES OpenEye OEToolkits 2.0.7 CC(c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O
Canonical SMILES CACTVS 3.385 CN1CCC(CC1)[C@@](C)(O)c2ccc3cnc(Nc4cc(N5CCOCC5)c(cc4F)C#N)cc3n2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@](c1ccc2cnc(cc2n1)Nc3cc(c(cc3F)C#N)N4CCOCC4)(C5CCN(CC5)C)O

IUPAC InChI

InChI=1S/C27H31FN6O2/c1-27(35,20-5-7-33(2)8-6-20)25-4-3-18-17-30-26(15-22(18)31-25)32-23-14-24(19(16-29)13-21(23)28)34-9-11-36-12-10-34/h3-4,13-15,17,20,35H,5-12H2,1-2H3,(H,30,32)/t27-/m1/s1

IUPAC InChI key

ODDUUXAHBDCKIJ-HHHXNRCGSA-N
61U

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-09

Last modified at

2022-03-04

Status

Released

Obsoleted

Not Assigned