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E2J : Summary
Code
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E2J
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One-letter code
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X
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Molecule name
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6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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Synonyms
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Ritanserin
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Systematic names
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Formula
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C27 H25 F2 N3 O S
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Formal charge
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0
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Molecular weight
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477.569 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5 |
SMILES
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CACTVS |
3.385 |
CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3 |
Canonical SMILES
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CACTVS |
3.385 |
CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3 |
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IUPAC InChI | InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3 |
IUPAC InChI key | JUQLTPCYUFPYKE-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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59 (34 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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2017-11-28
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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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