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CT8 : Summary
Code
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CT8
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One-letter code
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X
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Molecule name
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(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
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Synonyms
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TRIAZOLOPYRIMIDINE
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Systematic names
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Formula
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C17 H14 Br N6
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Formal charge
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1
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Molecular weight
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382.237 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Brc4cccc(c1nc3ncn[n+]3c(c1)NCc2ccncc2)c4 |
SMILES
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CACTVS |
3.341 |
Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
Canonical SMILES
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CACTVS |
3.341 |
Brc1cccc(c1)c2cc(NCc3ccncc3)[n+]4[nH]cnc4n2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(cc(c1)Br)c2cc([n+]3c(n2)nc[nH]3)NCc4ccncc4 |
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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 |
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wwPDB Information |
Atom count
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38 (24 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2005-11-08
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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