Chemical Components in the PDB

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K6I : Summary

Code

K6I

One-letter code

X

Molecule name

~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-fluorophenyl)-2-[3-(3-methylbutyl)-4-oxidanylidene-pteridin-2-yl]sulfanyl-ethanamide

Formula

C19 H20 F N5 O2 S

Formal charge

0

Molecular weight

401.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)Nc3ccccc3F
SMILES OpenEye OEToolkits 2.0.7 CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3ccccc3F
Canonical SMILES CACTVS 3.385 CC(C)CCN1C(=O)c2nccnc2N=C1SCC(=O)Nc3ccccc3F
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)CCN1C(=O)c2c(nccn2)N=C1SCC(=O)Nc3ccccc3F

IUPAC InChI

InChI=1S/C19H20FN5O2S/c1-12(2)7-10-25-18(27)16-17(22-9-8-21-16)24-19(25)28-11-15(26)23-14-6-4-3-5-13(14)20/h3-6,8-9,12H,7,10-11H2,1-2H3,(H,23,26)

IUPAC InChI key

SNKVFQSPLUKPPE-UHFFFAOYSA-N
K6I

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-19

Last modified at

2022-12-23

Status

Released

Obsoleted

Not Assigned