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OTX : Summary
Code
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OTX
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One-letter code
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X
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Molecule name
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2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine
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Systematic names
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Formula
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C23 H18 Cl2 F3 N9 O2
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Formal charge
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0
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Molecular weight
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580.349 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Clc1cn(nn1)c1ccc(Cl)c(F)c1c1c[n+]([O-])c(cc1)C(CCOC(F)F)n1cc(cn1)c1cnnn1C |
SMILES
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CACTVS |
3.385 |
Cn1nncc1c2cnn(c2)[CH](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(cnn1)c2cnn(c2)C(CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cn1nncc1c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(F)c(Cl)ccc4n5cc(Cl)nn5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cn1c(cnn1)c2cnn(c2)[C@H](CCOC(F)F)c3ccc(c[n+]3[O-])c4c(ccc(c4F)Cl)n5cc(nn5)Cl |
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IUPAC InChI | InChI=1S/C23H18Cl2F3N9O2/c1-34-19(9-29-32-34)14-8-30-35(10-14)16(6-7-39-23(27)28)17-4-2-13(11-37(17)38)21-18(5-3-15(24)22(21)26)36-12-20(25)31-33-36/h2-5,8-12,16,23H,6-7H2,1H3/t16-/m1/s1 |
IUPAC InChI key | BETDGMHNHGHORO-MRXNPFEDSA-N |
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wwPDB Information |
Atom count
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57 (39 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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2022-05-13
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Last modified at
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2022-07-29
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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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