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A1LVB : Summary
Code
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A1LVB
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One-letter code
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X
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Molecule name
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(2~{R},3~{S})-3-[[(2~{S})-2-(4-chlorophenyl)-2-fluoranyl-ethanoyl]amino]-3-[3-(2-cyano-2-methyl-propoxy)-4-methyl-phenyl]-2-methyl-propanoic acid
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Systematic names
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Formula
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C24 H26 Cl F N2 O4
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Formal charge
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0
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Molecular weight
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460.926 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH]([CH](NC(=O)[CH](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1OCC(C)(C)C#N)C(C(C)C(=O)O)NC(=O)C(c2ccc(cc2)Cl)F |
Canonical SMILES
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CACTVS |
3.385 |
C[C@@H]([C@H](NC(=O)[C@@H](F)c1ccc(Cl)cc1)c2ccc(C)c(OCC(C)(C)C#N)c2)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
Cc1ccc(cc1OCC(C)(C)C#N)[C@H]([C@@H](C)C(=O)O)NC(=O)[C@H](c2ccc(cc2)Cl)F |
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IUPAC InChI | InChI=1S/C24H26ClFN2O4/c1-14-5-6-17(11-19(14)32-13-24(3,4)12-27)21(15(2)23(30)31)28-22(29)20(26)16-7-9-18(25)10-8-16/h5-11,15,20-21H,13H2,1-4H3,(H,28,29)(H,30,31) |
IUPAC InChI key | GXGNPULBKHMWLA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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58 (32 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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2023-12-19
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Last modified at
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2024-05-17
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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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