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B65 : Summary
Code
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B65
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One-letter code
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X
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Molecule name
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(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
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Synonyms
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BPH-652
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Systematic names
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Formula
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C16 H19 O7 P S
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Formal charge
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0
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Molecular weight
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386.357 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2 |
SMILES
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CACTVS |
3.341 |
O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O |
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IUPAC InChI | InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1 |
IUPAC InChI key | RCGCZPXSRLLKCK-MRXNPFEDSA-N |
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wwPDB Information |
Atom count
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44 (25 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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HETAD
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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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2007-11-14
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Last modified at
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2021-03-01
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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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