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WBS : Summary
Code ![](/pdbe/static/images/help.png)
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WBS
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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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6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
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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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C27 H20 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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460.487 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 |
c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O |
SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6 |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | JQISKVNEPAUUQB-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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55 (35 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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2020-10-09
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Last modified at ![](/pdbe/static/images/help.png)
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2021-04-16
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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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