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5Y0 : Summary
Code
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5Y0
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One-letter code
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X
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Molecule name
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N-[(2S)-2,3-bis(oxidanyl)propoxy]-3,4-bis(fluoranyl)-2-[(2-fluoranyl-4-iodanyl-phenyl)amino]benzamide
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Synonyms
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N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
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Systematic names
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Formula
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C16 H14 F3 I N2 O4
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Formal charge
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0
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Molecular weight
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482.193 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NOCC(O)CO)c1c(c(F)c(F)cc1)Nc2ccc(I)cc2F |
SMILES
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CACTVS |
3.385 |
OC[CH](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F |
SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOCC(CO)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H](O)CONC(=O)c1ccc(F)c(F)c1Nc2ccc(I)cc2F |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
c1cc(c(cc1I)F)Nc2c(ccc(c2F)F)C(=O)NOC[C@H](CO)O |
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IUPAC InChI | InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m0/s1 |
IUPAC InChI key | SUDAHWBOROXANE-VIFPVBQESA-N |
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wwPDB Information |
Atom count
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40 (26 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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2012-03-15
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Last modified at
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2020-06-17
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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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