Chemical Components in the PDB

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B90 : Summary

Code

B90

One-letter code

X

Molecule name

N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 11.02 N-[4-(dimethylphosphoryl)phenyl]-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]-9H-purin-6-amine
OpenEye OEToolkits 1.6.1 N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(5-methyl-1H-indazol-4-yl)ethenyl]purin-6-amine

Formula

C23 H22 N7 O P

Formal charge

0

Molecular weight

443.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=P(c1ccc(cc1)Nc5ncnc2c5ncn2\C=C\c3c(ccc4c3cnn4)C)(C)C
SMILES CACTVS 3.352 Cc1ccc2[nH]ncc2c1C=Cn3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
SMILES OpenEye OEToolkits 1.7.0 Cc1ccc2c(c1C=Cn3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2
Canonical SMILES CACTVS 3.352 Cc1ccc2[nH]ncc2c1\C=C\n3cnc4c(Nc5ccc(cc5)[P](C)(C)=O)ncnc34
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1ccc2c(c1/C=C/n3cnc4c3ncnc4Nc5ccc(cc5)P(=O)(C)C)cn[nH]2

IUPAC InChI

InChI=1S/C23H22N7OP/c1-15-4-9-20-19(12-27-29-20)18(15)10-11-30-14-26-21-22(24-13-25-23(21)30)28-16-5-7-17(8-6-16)32(2,3)31/h4-14H,1-3H3,(H,27,29)(H,24,25,28)/b11-10+

IUPAC InChI key

UNPSONVHRMUXFE-ZHACJKMWSA-N
B90

wwPDB Information

Atom count

54 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned