Chemical Components in the PDB

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FLD : Summary

Code

FLD

One-letter code

X

Molecule name

BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCARBAZOLE))HEXANE-1,6-DIAMINE

Synonyms

FLEXI-DI

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-[hexane-1,6-diylbis(ammonioethane-2,1-diyl)]bis(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium)
OpenEye OEToolkits 1.7.2 2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethyl-[6-[2-(10-methoxy-7H-pyrido[4,3-c]carbazol-2-ium-2-yl)ethylazaniumyl]hexyl]azanium

Formula

C42 H48 N6 O2

Formal charge

4

Molecular weight

668.87 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c3cc4c2c1c[n+](ccc1ccc2nc4cc3)CC[NH2+]CCCCCC[NH2+]CC[n+]5cc8c(cc5)ccc7c8c6c(ccc(OC)c6)n7)C
SMILES CACTVS 3.370 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
SMILES OpenEye OEToolkits 1.7.2 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC
Canonical SMILES CACTVS 3.370 COc1ccc2[nH]c3ccc4cc[n+](CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7[nH]c8ccc(OC)cc8c7c6c5)cc4c3c2c1
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1ccc2c(c1)c3c([nH]2)ccc4c3c[n+](cc4)CC[NH2+]CCCCCC[NH2+]CC[n+]5ccc6ccc7c(c6c5)c8cc(ccc8[nH]7)OC

IUPAC InChI

InChI=1S/C42H44N6O2/c1-49-31-9-13-37-33(25-31)41-35-27-47(21-15-29(35)7-11-39(41)45-37)23-19-43-17-5-3-4-6-18-44-20-24-48-22-16-30-8-12-40-42(36(30)28-48)34-26-32(50-2)10-14-38(34)46-40/h7-16,21-22,25-28,43-44H,3-6,17-20,23-24H2,1-2H3/p+4

IUPAC InChI key

VJZICIMRPZDSEJ-UHFFFAOYSA-R
FLD

wwPDB Information

Atom count

98 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned