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73R : Summary
Code
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73R
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One-letter code
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X
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Molecule name
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(3S)-1-{(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl}-3-{[6-(trifluoromethyl)quinazolin-4-yl]amino}pyrrolidin-2-one
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Systematic names
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Formula
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C26 H36 F3 N5 O
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Formal charge
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0
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Molecular weight
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491.592 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c43c(c(NC1C(=O)N(CC1)C2CCC(CC2CCC)N(C(C)C)C)ncn3)cc(cc4)C(F)(F)F |
SMILES
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CACTVS |
3.385 |
CCC[CH]1C[CH](CC[CH]1N2CC[CH](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C |
SMILES
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OpenEye OEToolkits |
2.0.5 |
CCCC1CC(CCC1N2CCC(C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C |
Canonical SMILES
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CACTVS |
3.385 |
CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@H](Nc3ncnc4ccc(cc34)C(F)(F)F)C2=O)N(C)C(C)C |
Canonical SMILES
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OpenEye OEToolkits |
2.0.5 |
CCC[C@@H]1C[C@@H](CC[C@@H]1N2CC[C@@H](C2=O)Nc3c4cc(ccc4ncn3)C(F)(F)F)N(C)C(C)C |
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IUPAC InChI | InChI=1S/C26H36F3N5O/c1-5-6-17-13-19(33(4)16(2)3)8-10-23(17)34-12-11-22(25(34)35)32-24-20-14-18(26(27,28)29)7-9-21(20)30-15-31-24/h7,9,14-17,19,22-23H,5-6,8,10-13H2,1-4H3,(H,30,31,32)/t17-,19-,22+,23+/m1/s1 |
IUPAC InChI key | NUJWKQSEJDYCDB-GNRVTEMESA-N |
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wwPDB Information |
Atom count
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71 (35 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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2016-08-19
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Last modified at
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2016-12-09
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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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