Chemical Components in the PDB

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WIU : Summary

Code

WIU

One-letter code

X

Molecule name

(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate
OpenEye OEToolkits 2.0.7 [(2~{R})-2-[[4-[(5-~{tert}-butyl-1-methyl-pyrazol-3-yl)amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-phenyl-ethyl] ~{N}-(2-azanylethyl)carbamate

Formula

C24 H32 N10 O2

Formal charge

0

Molecular weight

492.577 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)NCCN)c1ccccc1
SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[CH](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)NC(COC(=O)NCCN)c4ccccc4
Canonical SMILES CACTVS 3.385 Cn1nc(Nc2nc(N[C@@H](COC(=O)NCCN)c3ccccc3)nc4[nH]ncc24)cc1C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1cc(nn1C)Nc2c3cn[nH]c3nc(n2)N[C@@H](COC(=O)NCCN)c4ccccc4

IUPAC InChI

InChI=1S/C24H32N10O2/c1-24(2,3)18-12-19(33-34(18)4)29-20-16-13-27-32-21(16)31-22(30-20)28-17(15-8-6-5-7-9-15)14-36-23(35)26-11-10-25/h5-9,12-13,17H,10-11,14,25H2,1-4H3,(H,26,35)(H3,27,28,29,30,31,32,33)/t17-/m0/s1

IUPAC InChI key

RUTNTFGYZLRUQX-KRWDZBQOSA-N
WIU

wwPDB Information

Atom count

68 (36 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

2022-09-30

Status

Released

Obsoleted

Not Assigned