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AFM : Summary
Code ![](/pdbe/static/images/help.png)
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AFM
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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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2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide
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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 H25 F N6 O2
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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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448.493 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 |
c4(OCC1C(CCNC1)c2ccc(c(c2)C(NCc3nncc3)=O)F)cc5c(cc4)nnc5 |
SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[CH]3CCNC[CH]3COc4ccc5[nH]ncc5c4 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1C(=O)NCc2cc[nH]n2)[C@@H]3CCNC[C@H]3COc4ccc5[nH]ncc5c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)cn[nH]4)C(=O)NCc5cc[nH]n5)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H25FN6O2/c25-22-3-1-15(10-21(22)24(32)27-13-18-5-8-28-30-18)20-6-7-26-11-17(20)14-33-19-2-4-23-16(9-19)12-29-31-23/h1-5,8-10,12,17,20,26H,6-7,11,13-14H2,(H,27,32)(H,28,30)(H,29,31)/t17-,20-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WQIAYJIICYWVKJ-PXNSSMCTSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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58 (33 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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2017-07-16
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Last modified at ![](/pdbe/static/images/help.png)
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2017-12-22
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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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