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4X4 : Summary

Code

4X4

One-letter code

X

Molecule name

N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[2-(2-methoxy-1H-dipyrido[2,3-a:3',2'-e]pyrrolizin-11-yl)ethyl]furan-2-carboxamide

Formula

C21 H18 N4 O3

Formal charge

0

Molecular weight

374.393 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCCC4=C1C(=CC=C(OC)N1)n3cc2cccnc2c34)c5occc5
SMILES CACTVS 3.370 COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5
Canonical SMILES CACTVS 3.370 COC1=CC=C2n3cc4cccnc4c3C(=C2N1)CCNC(=O)c5occc5
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc2c([nH]1)c(c3n2cc4c3nccc4)CCNC(=O)c5ccco5

IUPAC InChI

InChI=1S/C21H18N4O3/c1-27-17-7-6-15-19(24-17)14(8-10-23-21(26)16-5-3-11-28-16)20-18-13(12-25(15)20)4-2-9-22-18/h2-7,9,11-12,24H,8,10H2,1H3,(H,23,26)

IUPAC InChI key

WIMLBKFZRMRSHL-UHFFFAOYSA-N
4X4

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-09-28

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned