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XPY : Summary
Code
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XPY
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One-letter code
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X
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Molecule name
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5-{[(1R,2S)-2-aminocyclohexyl]amino}-N-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
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Systematic names
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Formula
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C18 H21 F3 N8 O
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Formal charge
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0
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Molecular weight
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422.408 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1nn(cc1NC(=O)c2c3nc(ccn3nc2)NC4CCCCC4N)C |
SMILES
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CACTVS |
3.385 |
Cn1cc(NC(=O)c2cnn3ccc(N[CH]4CCCC[CH]4N)nc23)c(n1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)NC4CCCCC4N |
Canonical SMILES
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CACTVS |
3.385 |
Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(n1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cn1cc(c(n1)C(F)(F)F)NC(=O)c2cnn3c2nc(cc3)N[C@@H]4CCCC[C@@H]4N |
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IUPAC InChI | InChI=1S/C18H21F3N8O/c1-28-9-13(15(27-28)18(19,20)21)25-17(30)10-8-23-29-7-6-14(26-16(10)29)24-12-5-3-2-4-11(12)22/h6-9,11-12H,2-5,22H2,1H3,(H,24,26)(H,25,30)/t11-,12+/m0/s1 |
IUPAC InChI key | LAXFSYWLDNVHAQ-NWDGAFQWSA-N |
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wwPDB Information |
Atom count
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51 (30 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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2015-02-17
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Last modified at
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2015-05-15
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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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