Chemical Components in the PDB

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8DQ : Summary

Code

8DQ

One-letter code

X

Molecule name

8-phenyl-2-piperazin-1-yl-chromen-4-one

Systematic names

ProgramVersionName
ACDLabs 12.01 8-phenyl-2-(piperazin-1-yl)-4H-chromen-4-one
OpenEye OEToolkits 1.9.2 8-phenyl-2-piperazin-1-yl-chromen-4-one

Formula

C19 H18 N2 O2

Formal charge

0

Molecular weight

306.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1c3c(OC(=C1)N2CCNCC2)c(ccc3)c4ccccc4
SMILES CACTVS 3.385 O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCNCC4
Canonical SMILES CACTVS 3.385 O=C1C=C(Oc2c1cccc2c3ccccc3)N4CCNCC4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)c2cccc3c2OC(=CC3=O)N4CCNCC4

IUPAC InChI

InChI=1S/C19H18N2O2/c22-17-13-18(21-11-9-20-10-12-21)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13,20H,9-12H2

IUPAC InChI key

NGAGMBNBKCDCDJ-UHFFFAOYSA-N
8DQ

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-11-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned