Chemical Components in the PDB

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E85 : Summary

Code

E85

One-letter code

X

Molecule name

3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

Formula

C18 H17 N7 O

Formal charge

0

Molecular weight

347.374 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN
Canonical SMILES CACTVS 3.385 NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(cc(c1)Nc2c3c([nH]n2)ncnc3Nc4cccc(c4)O)CN

IUPAC InChI

InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)

IUPAC InChI key

OUMZUIUUJCKLOT-UHFFFAOYSA-N
E85

wwPDB Information

Atom count

43 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-02-27

Last modified at

2018-06-01

Status

Released

Obsoleted

Not Assigned