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Q8K : Summary
Code ![](/pdbe/static/images/help.png)
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Q8K
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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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11-cyclopropyl-14-(2-hydroxyethyl)-8,11,14,18,19,22-hexazatetracyclo[13.5.2.12,6.018,21]tricosa-1(21),2(23),3,5,15(22),16,19-heptaen-7-one
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Systematic names ![](/pdbe/static/images/help.png)
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Not Assigned
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Formula ![](/pdbe/static/images/help.png)
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C22 H24 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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404.465 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
OCCN1C=CN(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc-2cc(c1)C(=O)NCCN(C=CN(c3ccn4c(c2cn4)n3)CCO)C5CC5 |
Canonical SMILES
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CACTVS |
3.385 |
OCCN1/C=C/N(CCNC(=O)c2cccc(c2)c3cnn4ccc1nc34)C5CC5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc-2cc(c1)C(=O)NCCN(/C=C/N(c3ccn4c(c2cn4)n3)CCO)C5CC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H24N6O2/c29-13-12-27-11-10-26(18-4-5-18)9-7-23-22(30)17-3-1-2-16(14-17)19-15-24-28-8-6-20(27)25-21(19)28/h1-3,6,8,10-11,14-15,18,29H,4-5,7,9,12-13H2,(H,23,30)/b11-10+ |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KDPZCAWIEDVXCS-ZHACJKMWSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (30 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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2020-05-26
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Last modified at ![](/pdbe/static/images/help.png)
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2020-05-29
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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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