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6G8 : Summary
Code
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6G8
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One-letter code
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X
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Molecule name
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(2S,4S)-N-[(3R,5R)-1-cyclopropylcarbonyl-5-[[[2-methyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]carbonylamino]methyl]pyrrolidin-3-yl]-4-fluoranyl-pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C35 H42 F N5 O4
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Formal charge
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0
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Molecular weight
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615.737 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Cc1cc(ccc1C(=O)NC[CH]2C[CH](CN2C(=O)C3CC3)NC(=O)[CH]4C[CH](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1C(=O)NCC2CC(CN2C(=O)C3CC3)NC(=O)C4CC(CN4)F)C#Cc5ccc(cc5)CN6CCOCC6 |
Canonical SMILES
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CACTVS |
3.385 |
Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@H](F)CN4)C#Cc5ccc(CN6CCOCC6)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1cc(ccc1C(=O)NC[C@H]2C[C@H](CN2C(=O)C3CC3)NC(=O)[C@@H]4C[C@@H](CN4)F)C#Cc5ccc(cc5)CN6CCOCC6 |
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IUPAC InChI | InChI=1S/C35H42FN5O4/c1-23-16-25(5-2-24-3-6-26(7-4-24)21-40-12-14-45-15-13-40)8-11-31(23)33(42)38-20-30-18-29(22-41(30)35(44)27-9-10-27)39-34(43)32-17-28(36)19-37-32/h3-4,6-8,11,16,27-30,32,37H,9-10,12-15,17-22H2,1H3,(H,38,42)(H,39,43)/t28-,29+,30+,32-/m0/s1 |
IUPAC InChI key | VANITAVOZBNWHX-TWXNZYBRSA-N |
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wwPDB Information |
Atom count
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87 (45 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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2021-07-26
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Last modified at
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2022-09-02
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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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