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G51 : Summary
Code ![](/pdbe/static/images/help.png)
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G51
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C24 H23 F3 N4 O3
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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472.46 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5 |
SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc5OCOc5c4)c3N2)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc5c(c4)OCO5)N2)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AGTNDMNRULIWGD-NQIIRXRSSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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57 (34 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2015-09-20
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Last modified at ![](/pdbe/static/images/help.png)
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2016-01-15
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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