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Q22 : Summary
Code ![](/pdbe/static/images/help.png)
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Q22
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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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(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol
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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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C21 H19 N7 O
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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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385.422 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 |
Oc1cc2c(cc1)N(C3C=CCC=C3C=C2)Cc4nc5c(nc4)nc(nc5N)N |
SMILES
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CACTVS |
3.370 |
Nc1nc(N)c2nc(CN3[CH]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1O)C=CC3=CCC=CC3N2Cc4cnc5c(n4)c(nc(n5)N)N |
Canonical SMILES
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CACTVS |
3.370 |
Nc1nc(N)c2nc(CN3[C@H]4C=CCC=C4C=Cc5cc(O)ccc35)cnc2n1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1O)C=CC3=CCC=C[C@@H]3N2Cc4cnc5c(n4)c(nc(n5)N)N |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PCBWLKUEKANDCL-INIZCTEOSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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48 (29 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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2008-09-09
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Last modified at ![](/pdbe/static/images/help.png)
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2013-06-06
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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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