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8Z8 : Summary
Code ![](/pdbe/static/images/help.png)
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8Z8
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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5-chloranyl-7-[(1~{R},5~{S})-3-methoxy-8-azabicyclo[3.2.1]octan-8-yl]-6-[2,4,6-tris(fluoranyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H17 Cl F3 N5 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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423.819 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CO[CH]1C[CH]2CC[CH](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
COC1CC2CCC(C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F |
Canonical SMILES
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CACTVS |
3.385 |
CO[C@H]1C[C@H]2CC[C@@H](C1)N2c3n4ncnc4nc(Cl)c3c5c(F)cc(F)cc5F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H17ClF3N5O/c1-29-12-6-10-2-3-11(7-12)27(10)18-16(15-13(22)4-9(21)5-14(15)23)17(20)26-19-24-8-25-28(18)19/h4-5,8,10-12H,2-3,6-7H2,1H3/t10-,11+,12+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | QLFREGOMFNYDON-GDNZZTSVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (29 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2017-03-29
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Last modified at ![](/pdbe/static/images/help.png)
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2017-06-16
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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