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OQO : Summary
Code
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OQO
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One-letter code
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X
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Molecule name
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5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-methyl-pyridin-2-amine
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Systematic names
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Formula
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C26 H23 Cl F N9 O
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Formal charge
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0
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Molecular weight
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531.972 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1c(Cl)ccc(n2cnnn2)c1c1c[n+]([O-])c(cc1)C(CC1CC1)n1cc(cn1)c1ccc(N)nc1C |
SMILES
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CACTVS |
3.385 |
Cc1nc(N)ccc1c2cnn(c2)[CH](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(ccc(n1)N)c2cnn(c2)C(CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1nc(N)ccc1c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(F)c(Cl)ccc5n6cnnn6 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1c(ccc(n1)N)c2cnn(c2)[C@H](CC3CC3)c4ccc(c[n+]4[O-])c5c(ccc(c5F)Cl)n6cnnn6 |
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IUPAC InChI | InChI=1S/C26H23ClFN9O/c1-15-19(5-9-24(29)32-15)18-11-31-35(12-18)23(10-16-2-3-16)21-7-4-17(13-37(21)38)25-22(36-14-30-33-34-36)8-6-20(27)26(25)28/h4-9,11-14,16,23H,2-3,10H2,1H3,(H2,29,32)/t23-/m1/s1 |
IUPAC InChI key | LGWUJLNQWXJMJR-HSZRJFAPSA-N |
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wwPDB Information |
Atom count
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61 (38 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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