Chemical Components in the PDB

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2GI : Summary

Code

2GI

One-letter code

X

Molecule name

1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Formula

C23 H27 N9 O

Formal charge

0

Molecular weight

445.52 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCC[CH](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCC[C@H](C1)n2nc(c3cn(CCc4ccccc4)nn3)c5c(N)ncnc25
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cn(nn4)CCc5ccccc5)c(ncn3)N

IUPAC InChI

InChI=1S/C23H27N9O/c1-2-19(33)30-11-6-9-17(13-30)32-23-20(22(24)25-15-26-23)21(28-32)18-14-31(29-27-18)12-10-16-7-4-3-5-8-16/h3-5,7-8,14-15,17H,2,6,9-13H2,1H3,(H2,24,25,26)/t17-/m1/s1

IUPAC InChI key

DQBPZDXMZGPVRU-QGZVFWFLSA-N
2GI

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-15

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned