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UFD : Summary
Code ![](/pdbe/static/images/help.png)
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UFD
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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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7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
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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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C28 H32 N6
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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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452.594 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 |
c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6 |
SMILES
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CACTVS |
3.385 |
Nc1cc([CH](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)C(CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XBWRTBUYSVKILQ-OFEZKSIWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (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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2020-05-14
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Last modified at ![](/pdbe/static/images/help.png)
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2020-10-09
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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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