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TVK : Summary
Code
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TVK
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One-letter code
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X
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Molecule name
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(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
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Systematic names
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Formula
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C28 H27 Cl2 F N2 O4
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Formal charge
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0
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Molecular weight
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545.429 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C]2(OCC4(CO)CC4)c5ccc(Cl)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(c1cc2c(c(c1)F)C(N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)CO)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc3ccc(Cl)cn3)[C@@]2(OCC4(CO)CC4)c5ccc(Cl)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)(c1cc2c(c(c1)F)[C@@](N(C2=O)Cc3ccc(cn3)Cl)(c4ccc(cc4)Cl)OCC5(CC5)CO)O |
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IUPAC InChI | InChI=1S/C28H27Cl2FN2O4/c1-26(2,36)18-11-22-24(23(31)12-18)28(17-3-5-19(29)6-4-17,37-16-27(15-34)9-10-27)33(25(22)35)14-21-8-7-20(30)13-32-21/h3-8,11-13,34,36H,9-10,14-16H2,1-2H3/t28-/m1/s1 |
IUPAC InChI key | WLOCTJJGJPSXJZ-MUUNZHRXSA-N |
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wwPDB Information |
Atom count
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64 (37 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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2021-01-14
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Last modified at
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2021-04-02
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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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