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5WF : Summary
Code
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5WF
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One-letter code
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X
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Molecule name
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4-[8-azanyl-3-[(3~{R})-1-(3-methyloxetan-3-yl)carbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-~{N}-[4-(trifluoromethyl)pyridin-2-yl]benzamide
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Systematic names
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Formula
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C29 H28 F3 N7 O3
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Formal charge
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0
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Molecular weight
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579.573 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CC1(COC1)C(=O)N2CCC[CH](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1(COC1)C(=O)N2CCCC(C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4ccc(cc4)C(=O)Nc5cc(ccn5)C(F)(F)F)c6n3ccnc6N |
Canonical SMILES
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OpenEye OEToolkits |
2.0.4 |
CC1(COC1)C(=O)N2CCC[C@H](C2)c3nc(c4n3ccnc4N)c5ccc(cc5)C(=O)Nc6cc(ccn6)C(F)(F)F |
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IUPAC InChI | InChI=1S/C29H28F3N7O3/c1-28(15-42-16-28)27(41)38-11-2-3-19(14-38)25-37-22(23-24(33)35-10-12-39(23)25)17-4-6-18(7-5-17)26(40)36-21-13-20(8-9-34-21)29(30,31)32/h4-10,12-13,19H,2-3,11,14-16H2,1H3,(H2,33,35)(H,34,36,40)/t19-/m1/s1 |
IUPAC InChI key | AHBFBRPGNOVEBK-LJQANCHMSA-N |
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wwPDB Information |
Atom count
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70 (42 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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2015-12-15
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Last modified at
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2016-01-29
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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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