Chemical Components in the PDB

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X6K : Summary

Code

X6K

One-letter code

X

Molecule name

3-(4-MORPHOLIN-4-YLPYRIDO[3',2':4,5]FURO[3,2-D]PYRIMIDIN-2-YL)PHENOL

Synonyms

PI-103

Systematic names

ProgramVersionName
ACDLabs 10.04 3-(4-morpholin-4-ylpyrido[3',2':4,5]furo[3,2-d]pyrimidin-2-yl)phenol

Formula

C19 H16 N4 O3

Formal charge

0

Molecular weight

348.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c(nc3c4cccnc4oc3c1N2CCOCC2)c5cccc(O)c5
SMILES CACTVS 3.352 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5
Canonical SMILES CACTVS 3.352 Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
Canonical SMILES OpenEye OEToolkits 1.6.1 c1cc(cc(c1)O)c2nc3c4cccnc4oc3c(n2)N5CCOCC5

IUPAC InChI

InChI=1S/C19H16N4O3/c24-13-4-1-3-12(11-13)17-21-15-14-5-2-6-20-19(14)26-16(15)18(22-17)23-7-9-25-10-8-23/h1-6,11,24H,7-10H2

IUPAC InChI key

TUVCWJQQGGETHL-UHFFFAOYSA-N
X6K

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-17

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned