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7T5 : Summary
Code
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7T5
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One-letter code
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X
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Molecule name
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(2S,4S)-4-fluoranyl-N-[(3R,5R)-5-[[[4-[2-(4-methylphenyl)ethynyl]phenyl]carbonylamino]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
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Systematic names
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Formula
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C30 H35 F N4 O3
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Formal charge
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0
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Molecular weight
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518.622 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(=O)N1C[CH](C[CH]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[CH]4C[CH](F)CN4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NCC3CC(CN3C(=O)C(C)C)NC(=O)C4CC(CN4)F |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C(=O)N1C[C@@H](C[C@@H]1CNC(=O)c2ccc(cc2)C#Cc3ccc(C)cc3)NC(=O)[C@@H]4C[C@H](F)CN4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1)C#Cc2ccc(cc2)C(=O)NC[C@H]3C[C@H](CN3C(=O)C(C)C)NC(=O)[C@@H]4C[C@@H](CN4)F |
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IUPAC InChI | InChI=1S/C30H35FN4O3/c1-19(2)30(38)35-18-25(34-29(37)27-14-24(31)16-32-27)15-26(35)17-33-28(36)23-12-10-22(11-13-23)9-8-21-6-4-20(3)5-7-21/h4-7,10-13,19,24-27,32H,14-18H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27-/m0/s1 |
IUPAC InChI key | JWAHLGPUOAMWDB-YAOOYPAMSA-N |
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wwPDB Information |
Atom count
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73 (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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2021-08-25
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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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