Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

80U : Summary

Code

80U

One-letter code

X

Molecule name

1-[(3R)-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(3~{R})-3-[4-azanyl-3-[3-chloranyl-4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

Formula

C24 H25 Cl N8 O2

Formal charge

0

Molecular weight

492.961 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1ccnc1COc2ccc(cc2Cl)c3nn([CH]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
SMILES OpenEye OEToolkits 2.0.6 Cn1ccnc1COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)C5CCCN(C5)C(=O)C=C)N
Canonical SMILES CACTVS 3.385 Cn1ccnc1COc2ccc(cc2Cl)c3nn([C@@H]4CCCN(C4)C(=O)C=C)c5ncnc(N)c35
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1ccnc1COc2ccc(cc2Cl)c3c4c(ncnc4n(n3)[C@@H]5CCCN(C5)C(=O)C=C)N

IUPAC InChI

InChI=1S/C24H25ClN8O2/c1-3-20(34)32-9-4-5-16(12-32)33-24-21(23(26)28-14-29-24)22(30-33)15-6-7-18(17(25)11-15)35-13-19-27-8-10-31(19)2/h3,6-8,10-11,14,16H,1,4-5,9,12-13H2,2H3,(H2,26,28,29)/t16-/m1/s1

IUPAC InChI key

IDPFQFBOJCHECD-MRXNPFEDSA-N
80U

wwPDB Information

Atom count

60 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-10

Last modified at

2017-03-28

Status

Released

Obsoleted

Not Assigned