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335 : Summary
Code
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335
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One-letter code
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X
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Molecule name
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[4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4-[DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID
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Systematic names
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Formula
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C29 H25 F4 N3 O6 P2
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Formal charge
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0
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Molecular weight
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649.466 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC(F)(c1ccc(cc1)CC(c2ccccc2)(n4nnc3ccccc34)Cc5ccc(cc5)C(F)(F)P(=O)(O)O)P(=O)(O)O |
SMILES
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CACTVS |
3.341 |
O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 |
Canonical SMILES
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CACTVS |
3.341 |
O[P](O)(=O)C(F)(F)c1ccc(CC(Cc2ccc(cc2)C(F)(F)[P](O)(O)=O)(n3nnc4ccccc34)c5ccccc5)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)C(Cc2ccc(cc2)C(F)(F)P(=O)(O)O)(Cc3ccc(cc3)C(F)(F)P(=O)(O)O)n4c5ccccc5nn4 |
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IUPAC InChI | InChI=1S/C29H25F4N3O6P2/c30-28(31,43(37,38)39)23-14-10-20(11-15-23)18-27(22-6-2-1-3-7-22,36-26-9-5-4-8-25(26)34-35-36)19-21-12-16-24(17-13-21)29(32,33)44(40,41)42/h1-17H,18-19H2,(H2,37,38,39)(H2,40,41,42) |
IUPAC InChI key | WNNXXNZHCLRWMD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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69 (44 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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2003-08-18
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Last modified at
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2011-06-04
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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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