Chemical Components in the PDB

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215 : Summary

Code

215

One-letter code

X

Molecule name

(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME

Systematic names

ProgramVersionName
ACDLabs 10.04 (1Z)-5-(2-{4-[2-(dimethylamino)ethoxy]phenyl}-5-pyridin-4-yl-1H-imidazol-4-yl)-2,3-dihydro-1H-inden-1-one oxime
OpenEye OEToolkits 1.5.0 (NZ)-N-[5-[2-[4-(2-dimethylaminoethoxy)phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

Formula

C27 H27 N5 O2

Formal charge

0

Molecular weight

453.536 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O\N=C5/c4ccc(c2nc(c1ccc(OCCN(C)C)cc1)nc2c3ccncc3)cc4CC5
SMILES CACTVS 3.341 CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CCC5=NO)c4
SMILES OpenEye OEToolkits 1.5.0 CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc4c(c3)CCC4=NO)c5ccncc5
Canonical SMILES CACTVS 3.341 CN(C)CCOc1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc5c(CC\C5=N\O)c4
Canonical SMILES OpenEye OEToolkits 1.5.0 CN(C)CCOc1ccc(cc1)c2[nH]c(c(n2)c3ccc\4c(c3)CC/C4=N/O)c5ccncc5

IUPAC InChI

InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)/b31-24-

IUPAC InChI key

MLSAQOINCGAULQ-QLTSDVKISA-N
215

wwPDB Information

Atom count

61 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-01-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned