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CPB : Summary
Code 
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CPB
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One-letter code
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X
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Molecule name
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2-(2-CHLORO-PHENYL)-5,7-DIHYDROXY-8-(3-HYDROXY-1-METHYL-PIPERIDIN-4-YL)-4H-BENZOPYRAN-4-ONE
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Synonyms
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FLAVOPIRIDOL
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Systematic names
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Formula
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C21 H20 Cl N O5
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Formal charge
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0
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Molecular weight
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401.84 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
10.04 |
Clc4ccccc4C=2Oc1c(c(O)cc(O)c1C(=O)C=2)C3CCN(C)CC3O |
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SMILES
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CACTVS |
3.341 |
CN1CC[CH]([CH](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCC(C(C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |
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Canonical SMILES
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CACTVS |
3.341 |
CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3C(=O)C=C(Oc23)c4ccccc4Cl |
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Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[N@]1CC[C@@H]([C@@H](C1)O)c2c(cc(c3c2OC(=CC3=O)c4ccccc4Cl)O)O |
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IUPAC InChI | InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1 |
IUPAC InChI key | BIIVYFLTOXDAOV-YVEFUNNKSA-N |
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wwPDB Information |
Atom count
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48 (28 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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2000-05-11
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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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Protein Data Bank 
