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- ChemComp-TZ5: 3,8-DIAMINO-6-PHENYL-5-[6-[1-[2-[(1,2,3,4-TETRAHYDRO-9-ACRIDINYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TZ5
NameName: 3,8-diamino-6-phenyl-5-[6-[1-[2-[(1,2,3,4-tetrahydro-9-acridinyl)amino]ethyl]-1H-1,2,3-triazol-5-yl]hexyl]-phenanthridinium

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Chemical information

Composition
Formula: C42H45N8 / Number of atoms: 95 / Formula weight: 661.86 / Formal charge: 1
Others

1q83

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TZ5 / Model coordinates PDB-ID: 1Q83
History
Create componentSep 18, 2003
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04n2c1c(cccc1)c(c3c2CCCC3)NCCn4nncc4CCCCCC[n+]8c5cc(N)ccc5c6ccc(N)cc6c8c7ccccc7
CACTVS 3.341Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N

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SMILES CANONICAL

CACTVS 3.341Nc1ccc2c3ccc(N)cc3[n+](CCCCCCc4cnnn4CCNc5c6CCCCc6nc7ccccc57)c(c8ccccc8)c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c3cc(ccc3c4ccc(cc4[n+]2CCCCCCc5cnnn5CCNc6c7ccccc7nc8c6CCCC8)N)N

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InChI

InChI 1.03InChI=1S/C42H44N8/c43-30-19-21-33-34-22-20-31(44)27-40(34)49(42(37(33)26-30)29-12-4-3-5-13-29)24-11-2-1-6-14-32-28-46-48-50(32)25-23-45-41-35-15-7-9-17-38(35)47-39-18-10-8-16-36(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,45,47)/p+1

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InChIKey

InChI 1.03ISUOMOOYAOQQPZ-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.043,8-diamino-6-phenyl-5-(6-{1-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1H-1,2,3-triazol-5-yl}hexyl)phenanthridinium
OpenEye OEToolkits 1.5.06-phenyl-5-[6-[3-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]hexyl]phenanthridin-5-ium-3,8-diamine

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PDB entries

Showing all 5 items

PDB-1q83:
Crystal structure of the mouse acetylcholinesterase-TZ2PA6 syn complex

PDB-2xui:
CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 WK)

PDB-2xuj:
CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (1 MTH)

PDB-2xuk:
CRYSTAL STRUCTURE OF MACHE-Y337A-TZ2PA6 SYN COMPLEX (10 MTH)

PDB-2xup:
CRYSTAL STRUCTURE OF the MACHE-Y337A mutant in complex with soaked TZ2PA6 SYN inhibitor

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