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PQL : Summary
Code
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PQL
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One-letter code
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X
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Molecule name
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(8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
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Systematic names
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Formula
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C22 H30 F3 N5 O4 S2
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Formal charge
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0
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Molecular weight
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549.63 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1CC2(C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C#N)SCCS2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)C(C(=O)N1CC2(CC1C(=O)NC(CC3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(C)[C@@H](C(=O)N1CC2(C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C#N)SCCS2)NC(=O)C(F)(F)F |
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IUPAC InChI | InChI=1S/C22H30F3N5O4S2/c1-20(2,3)15(29-19(34)22(23,24)25)18(33)30-11-21(35-6-7-36-21)9-14(30)17(32)28-13(10-26)8-12-4-5-27-16(12)31/h12-15H,4-9,11H2,1-3H3,(H,27,31)(H,28,32)(H,29,34)/t12-,13-,14-,15+/m0/s1 |
IUPAC InChI key | LQBRGTAIBBFUJJ-ZQDZILKHSA-N |
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wwPDB Information |
Atom count
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66 (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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2023-03-06
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Last modified at
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2023-10-13
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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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