Chemical Components in the PDB

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KX0 : Summary

Code

KX0

One-letter code

X

Molecule name

Tinengotinib

Synonyms

4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3,6,8,11,13-hexaen-13-yl]morpholine

Formula

C20 H19 Cl N6 O

Formal charge

0

Molecular weight

394.857 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl)N5CCOCC5
Canonical SMILES CACTVS 3.385 Cc1[nH]nc2Nc3cc(ncc3C(=Nc12)c4ccccc4Cl)N5CCOCC5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(n[nH]1)Nc3cc(ncc3C(=N2)c4ccccc4Cl)N5CCOCC5

IUPAC InChI

InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

IUPAC InChI key

DQFCVOOFMXEPOC-UHFFFAOYSA-N
KX0

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-10-26

Last modified at

2023-11-02

Status

Released

Obsoleted

Not Assigned