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187 : Summary
Code
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187
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One-letter code
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X
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Molecule name
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1-{3-[AMINO(IMINO)METHYL]PHENYL}-N-[4-(1H-BENZIMIDAZOL-1-YL)-2-FLUOROPHENYL]-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE-5-CARBOXAMIDE
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Systematic names
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Formula
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C25 H17 F4 N7 O
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Formal charge
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0
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Molecular weight
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507.442 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
FC(F)(F)c2nn(c1cc(C(=[N@H])N)ccc1)c(c2)C(=O)Nc3ccc(cc3F)n4c5ccccc5nc4 |
SMILES
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CACTVS |
3.341 |
NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)ncn2c3ccc(c(c3)F)NC(=O)c4cc(nn4c5cccc(c5)C(=N)N)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.341 |
NC(=N)c1cccc(c1)n2nc(cc2C(=O)Nc3ccc(cc3F)n4cnc5ccccc45)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)ncn2c3ccc(c(c3)F)NC(=O)c4cc(nn4c5cccc(c5)C(=N)N)C(F)(F)F |
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IUPAC InChI | InChI=1S/C25H17F4N7O/c26-17-11-15(35-13-32-19-6-1-2-7-20(19)35)8-9-18(17)33-24(37)21-12-22(25(27,28)29)34-36(21)16-5-3-4-14(10-16)23(30)31/h1-13H,(H3,30,31)(H,33,37) |
IUPAC InChI key | TWBHVKYRNOGUJS-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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54 (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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2004-09-09
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Last modified at
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2011-06-04
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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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