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L80 : Summary
Code
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L80
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One-letter code
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X
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Molecule name
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(3R,4R)-4-{(3S,4S)-4-[6-chloro-2-({5-chloro-1-[(1R)-2,2-difluorocyclopropyl]-1H-pyrazol-4-yl}amino)quinazolin-7-yl]-3-fluoropiperidin-1-yl}oxolan-3-ol
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Systematic names
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Formula
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C23 H23 Cl2 F3 N6 O2
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Formal charge
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0
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Molecular weight
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543.369 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
OC1COCC1N1CC(F)C(CC1)c1cc2nc(Nc3cnn(C4CC4(F)F)c3Cl)ncc2cc1Cl |
SMILES
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CACTVS |
3.385 |
O[CH]1COC[CH]1N2CC[CH]([CH](F)C2)c3cc4nc(Nc5cnn([CH]6CC6(F)F)c5Cl)ncc4cc3Cl |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c2cnc(nc2cc(c1Cl)C3CCN(CC3F)C4COCC4O)Nc5cnn(c5Cl)C6CC6(F)F |
Canonical SMILES
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CACTVS |
3.385 |
O[C@H]1COC[C@H]1N2CC[C@H]([C@H](F)C2)c3cc4nc(Nc5cnn([C@@H]6CC6(F)F)c5Cl)ncc4cc3Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1c2cnc(nc2cc(c1Cl)[C@@H]3CCN(C[C@H]3F)[C@@H]4COC[C@@H]4O)Nc5cnn(c5Cl)[C@@H]6CC6(F)F |
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IUPAC InChI | InChI=1S/C23H23Cl2F3N6O2/c24-14-3-11-6-29-22(32-17-7-30-34(21(17)25)20-5-23(20,27)28)31-16(11)4-13(14)12-1-2-33(8-15(12)26)18-9-36-10-19(18)35/h3-4,6-7,12,15,18-20,35H,1-2,5,8-10H2,(H,29,31,32)/t12-,15+,18+,19-,20+/m0/s1 |
IUPAC InChI key | JCYBYWFFRFKLHB-FYTJDIJESA-N |
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wwPDB Information |
Atom count
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59 (36 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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2022-02-28
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Last modified at
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2022-03-04
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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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