Chemical Components in the PDB

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ICQ : Summary

Code

ICQ

One-letter code

X

Molecule name

2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide

Formula

C26 H24 N6 O2

Formal charge

0

Molecular weight

452.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)COc1cccc(c1)c2nc(Nc3ccc4[nH]ncc4c3)c5ccccc5n2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5

IUPAC InChI

InChI=1S/C26H24N6O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31)

IUPAC InChI key

GKHIVNAUVKXIIY-UHFFFAOYSA-N
ICQ

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-10

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned