Chemical Components in the PDB

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WIR : Summary

Code

WIR

One-letter code

X

Molecule name

(1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2S)-1-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2,3-dihydro-1H-inden-2-ol
OpenEye OEToolkits 2.0.7 (1~{R},2~{S})-1-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,3-dihydro-1~{H}-inden-2-ol

Formula

C22 H26 N8 O

Formal charge

0

Molecular weight

418.495 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC1c2ccccc2CC1O
SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[CH]3[CH](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC4c5ccccc5CC4O
Canonical SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[C@H]3[C@@H](O)Cc4ccccc34)nc5[nH]ncc25)cc1C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H]4c5ccccc5C[C@@H]4O

IUPAC InChI

InChI=1S/C22H26N8O/c1-22(2,3)16-10-17(29-30(16)4)24-19-14-11-23-28-20(14)27-21(26-19)25-18-13-8-6-5-7-12(13)9-15(18)31/h5-8,10-11,15,18,31H,9H2,1-4H3,(H3,23,24,25,26,27,28,29)/t15-,18+/m0/s1

IUPAC InChI key

OTFLFRAEUDDJKT-MAUKXSAKSA-N
WIR

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-13

Last modified at

2022-09-23

Status

Released

Obsoleted

Not Assigned