Chemical Components in the PDB

pdbe.org/chem
spacer

L64 : Summary

Code

L64

One-letter code

X

Molecule name

1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea

Systematic names

ProgramVersionName
ACDLabs 11.02 1-(4-{4-(morpholin-4-yl)-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
OpenEye OEToolkits 1.6.1 1-[4-[4-morpholin-4-yl-1-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-4-yl-urea

Formula

C32 H32 N10 O3

Formal charge

0

Molecular weight

604.662 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 O=C(c1cccnc1)N7CCC(n3ncc2c(nc(nc23)c5ccc(NC(=O)Nc4ccncc4)cc5)N6CCOCC6)CC7
SMILES CACTVS 3.352 O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7
Canonical SMILES CACTVS 3.352 O=C(Nc1ccncc1)Nc2ccc(cc2)c3nc(N4CCOCC4)c5cnn(C6CCN(CC6)C(=O)c7cccnc7)c5n3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cnc1)C(=O)N2CCC(CC2)n3c4c(cn3)c(nc(n4)c5ccc(cc5)NC(=O)Nc6ccncc6)N7CCOCC7

IUPAC InChI

InChI=1S/C32H32N10O3/c43-31(23-2-1-11-34-20-23)41-14-9-26(10-15-41)42-30-27(21-35-42)29(40-16-18-45-19-17-40)38-28(39-30)22-3-5-24(6-4-22)36-32(44)37-25-7-12-33-13-8-25/h1-8,11-13,20-21,26H,9-10,14-19H2,(H2,33,36,37,44)

IUPAC InChI key

HLHOHTNONYACFD-UHFFFAOYSA-N
L64

wwPDB Information

Atom count

77 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-07-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned