Chemical Components in the PDB

pdbe.org/chem
spacer

LY4 : Summary

Code

LY4

One-letter code

X

Molecule name

(9R)-9-[(DIMETHYLAMINO)METHYL]-6,7,10,11-TETRAHYDRO-9H,18H-5,21:12,17-DIMETHENODIBENZO[E,K]PYRROLO[3,4-H][1,4,13]OXADIAZACYCLOHEXADECINE-18,20-DIONE

Synonyms

LY333531

Systematic names

ProgramVersionName
ACDLabs 10.04 (9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione

Formula

C28 H28 N4 O3

Formal charge

0

Molecular weight

468.547 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C6NC(=O)C=5c1cn(c2ccccc12)CCOC(CN(C)C)CCn4c3ccccc3c(c4)C=56
SMILES CACTVS 3.341 CN(C)C[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
SMILES OpenEye OEToolkits 1.5.0 CN(C)CC1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O
Canonical SMILES CACTVS 3.341 CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)C[C@@H]1CCn2cc(c3c2cccc3)C4=C(c5cn(c6c5cccc6)CCO1)C(=O)NC4=O

IUPAC InChI

InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

IUPAC InChI key

ZCBUQCWBWNUWSU-SFHVURJKSA-N
LY4

wwPDB Information

Atom count

63 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-12-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned