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QZX : Summary
Code
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QZX
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One-letter code
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X
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Molecule name
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(1R,6S,7R)-3-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
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Systematic names
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Formula
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C17 H15 F N4 O2
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Formal charge
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0
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Molecular weight
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326.325 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)C1C2CCN(CC12)c1ncnc2[NH]c3cc(F)ccc3c12 |
SMILES
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CACTVS |
3.385 |
OC(=O)[CH]1[CH]2CCN(C[CH]12)c3ncnc4[nH]c5cc(F)ccc5c34 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCC5C(C4)C5C(=O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)[C@@H]1[C@H]2CCN(C[C@@H]12)c3ncnc4[nH]c5cc(F)ccc5c34 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CC[C@H]5[C@@H](C4)[C@@H]5C(=O)O |
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IUPAC InChI | InChI=1S/C17H15FN4O2/c18-8-1-2-10-12(5-8)21-15-14(10)16(20-7-19-15)22-4-3-9-11(6-22)13(9)17(23)24/h1-2,5,7,9,11,13H,3-4,6H2,(H,23,24)(H,19,20,21)/t9-,11+,13+/m0/s1 |
IUPAC InChI key | FZCZCOHJHKTFMC-UFGOTCBOSA-N |
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wwPDB Information |
Atom count
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39 (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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2022-06-14
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Last modified at
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2022-07-01
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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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