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VNS : Summary
Code
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VNS
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One-letter code
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X
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Molecule name
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(2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{6-[4-(1-methylpiperidin-4-yl)phenyl]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
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Systematic names
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Formula
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C31 H29 F N4 O3 S
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Formal charge
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0
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Molecular weight
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556.65 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(Nc1nccs1)C(c2cc(F)ccc2O)N6C(c3c(ccc(c3)c4ccc(cc4)C5CCN(C)CC5)C6)=O |
SMILES
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CACTVS |
3.385 |
CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([CH](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)C(c5cc(ccc5O)F)C(=O)Nc6nccs6 |
Canonical SMILES
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CACTVS |
3.385 |
CN1CCC(CC1)c2ccc(cc2)c3ccc4CN([C@@H](C(=O)Nc5sccn5)c6cc(F)ccc6O)C(=O)c4c3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3)C(=O)N(C4)[C@H](c5cc(ccc5O)F)C(=O)Nc6nccs6 |
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IUPAC InChI | InChI=1S/C31H29FN4O3S/c1-35-13-10-21(11-14-35)19-2-4-20(5-3-19)22-6-7-23-18-36(30(39)25(23)16-22)28(26-17-24(32)8-9-27(26)37)29(38)34-31-33-12-15-40-31/h2-9,12,15-17,21,28,37H,10-11,13-14,18H2,1H3,(H,33,34,38)/t28-/m1/s1 |
IUPAC InChI key | SYTVDTWRIZNVEW-MUUNZHRXSA-N |
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wwPDB Information |
Atom count
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69 (40 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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2020-08-31
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Last modified at
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2021-09-03
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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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