Chemical Components in the PDB

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GIK : Summary

Code

GIK

One-letter code

X

Molecule name

~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[4-[[6-(3-chloranylpyridin-4-yl)-3-methyl-1~{H}-indazol-4-yl]oxy]cyclohexyl]ethanamide

Formula

C21 H23 Cl N4 O2

Formal charge

0

Molecular weight

398.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)N[CH]1CC[CH](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl
SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc(cc2OC3CCC(CC3)NC(=O)C)c4ccncc4Cl)[nH]n1
Canonical SMILES CACTVS 3.385 CC(=O)N[C@H]1CC[C@@H](CC1)Oc2cc(cc3[nH]nc(C)c23)c4ccncc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c2c(cc(cc2OC3CCC(CC3)NC(=O)C)c4ccncc4Cl)[nH]n1

IUPAC InChI

InChI=1S/C21H23ClN4O2/c1-12-21-19(26-25-12)9-14(17-7-8-23-11-18(17)22)10-20(21)28-16-5-3-15(4-6-16)24-13(2)27/h7-11,15-16H,3-6H2,1-2H3,(H,24,27)(H,25,26)/t15-,16-

IUPAC InChI key

VCIOFIORKGNIFB-WKILWMFISA-N
GIK

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-05-10

Last modified at

2023-02-24

Status

Released

Obsoleted

Not Assigned