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KJQ : Summary
Code ![](/pdbe/static/images/help.png)
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KJQ
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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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(2S)-2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]-2-phenylethanol
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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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C26 H21 N3 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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407.464 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 |
n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NC(c5ccccc5)CO |
SMILES
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CACTVS |
3.370 |
OC[CH](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)NC(CO)c5ccccc5 |
Canonical SMILES
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CACTVS |
3.370 |
OC[C@@H](Nc1ncnc2oc(c3ccccc3)c(c4ccccc4)c12)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(cc1)c2c3c(ncnc3oc2c4ccccc4)N[C@H](CO)c5ccccc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CCGBAJCQZPJWCS-OAQYLSRUSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (31 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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2013-03-25
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Last modified at ![](/pdbe/static/images/help.png)
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2013-06-14
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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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