Chemical Components in the PDB

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TZ4 : Summary

Code

TZ4

One-letter code

X

Molecule name

3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)AMINO]ETHYL]-1H-1,2,3-TRIAZOL-4-YL]HEXYL]-PHENANTHRIDINIUM

Systematic names

ProgramVersionName
ACDLabs 10.04 3,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-4-yl}hexyl)phenanthridinium
OpenEye OEToolkits 1.5.0 6-phenyl-5-[6-[1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine

Formula

C42 H45 N8

Formal charge

1

Molecular weight

661.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(cccc1)c(c3c2CCCC3)NCCn4nnc(c4)CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7
SMILES CACTVS 3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N
Canonical SMILES CACTVS 3.341 Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cn(CCNc5c6CCCCc6nc7ccccc57)nn4)c(c8ccccc8)c2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cn(nn5)CCNc6c7ccccc7nc8c6CCCC8)N)N

IUPAC InChI

InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)50(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-49(48-47-32)25-23-45-41-35-15-7-9-17-38(35)46-39-18-10-8-16-36(39)41/h3-5,7,9,12-13,15,17,19-22,26-28,44H,1-2,6,8,10-11,14,16,18,23-25,43H2,(H,45,46)/p+1

IUPAC InChI key

NAARZDJZGYBXKL-UHFFFAOYSA-O
TZ4

wwPDB Information

Atom count

95 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned