Chemical Components in the PDB

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CT8 : Summary

Code

CT8

One-letter code

X

Molecule name

(5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE

Synonyms

TRIAZOLOPYRIMIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(3-bromophenyl)-7-[(pyridin-4-ylmethyl)amino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
OpenEye OEToolkits 1.5.0 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[5,1-b]pyrimidin-8-ium-7-amine

Formula

C17 H14 Br N6

Formal charge

1

Molecular weight

382.237 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4
SMILES CACTVS 3.341 Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4
Canonical SMILES CACTVS 3.341 Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4

IUPAC InChI

InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1

IUPAC InChI key

YWBFPKPWMSWWEA-UHFFFAOYSA-O
CT8

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned