Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

FL5 : Summary

Code

FL5

One-letter code

X

Molecule name

12-(dimethylamino)-3,10-diethyl-N,N,N-trimethyl-3,10-dihydrodibenzo[3,4:7,8]cycloocta[1,2-d:5,6-d']bis([1,2,3]triazole)-5-aminium

Systematic names

Not Assigned

Formula

C25 H31 N8

Formal charge

1

Molecular weight

443.567 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C
Canonical SMILES CACTVS 3.385 CCn1nnc2c3ccc(cc3c4n(CC)nnc4c5ccc(cc5c12)N(C)C)[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCn1c-2c(nn1)-c3ccc(cc3-c4c(nnn4CC)-c5c2cc(cc5)N(C)C)[N+](C)(C)C

IUPAC InChI

InChI=1S/C25H31N8/c1-8-31-24-20-14-16(30(3)4)10-12-18(20)22-25(32(9-2)29-26-22)21-15-17(33(5,6)7)11-13-19(21)23(24)27-28-31/h10-15H,8-9H2,1-7H3/q+1/b22-18+,23-19+,24-20+,25-21+

IUPAC InChI key

QOPAGBBAMAJINO-MOBSCGTJSA-N
FL5

wwPDB Information

Atom count

64 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-19

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned