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6XZ : Summary

Code

6XZ

One-letter code

X

Molecule name

4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-7,8-bis(oxidanyl)chromen-2-one

Formula

C21 H22 N2 O5

Formal charge

0

Molecular weight

382.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
SMILES OpenEye OEToolkits 2.0.5 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c(O)c(O)ccc34
Canonical SMILES OpenEye OEToolkits 2.0.5 COc1ccc(cc1)N2CCN(CC2)CC3=CC(=O)Oc4c3ccc(c4O)O

IUPAC InChI

InChI=1S/C21H22N2O5/c1-27-16-4-2-15(3-5-16)23-10-8-22(9-11-23)13-14-12-19(25)28-21-17(14)6-7-18(24)20(21)26/h2-7,12,24,26H,8-11,13H2,1H3

IUPAC InChI key

NSCKGTDRMZINFP-UHFFFAOYSA-N
6XZ

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-22

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned