Chemical Components in the PDB

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PRL : Summary

Code

PRL

One-letter code

X

Molecule name

PROFLAVIN

Systematic names

ProgramVersionName
ACDLabs 10.04 acridine-3,6-diamine
OpenEye OEToolkits 1.5.0 acridine-3,6-diamine

Formula

C13 H11 N3

Formal charge

0

Molecular weight

209.247 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n1c3c(cc2c1cc(N)cc2)ccc(c3)N
SMILES CACTVS 3.341 Nc1ccc2cc3ccc(N)cc3nc2c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)N)N
Canonical SMILES CACTVS 3.341 Nc1ccc2cc3ccc(N)cc3nc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc2c1cc3ccc(cc3n2)N)N

IUPAC InChI

InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2

IUPAC InChI key

WDVSHHCDHLJJJR-UHFFFAOYSA-N
PRL

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned