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227 : Summary
Code ![](/pdbe/static/images/help.png)
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227
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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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6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]-3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE
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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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C24 H29 N5 O4 S
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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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483.583 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 |
10.04 |
O=S(=O)(N1CCN(C)CC1)c2cccc5c2CN(c4ncnc3c4cc(OC)c(OC)c3)CC5 |
SMILES
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CACTVS |
3.341 |
COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCN(CC1)S(=O)(=O)c2cccc3c2CN(CC3)c4c5cc(c(cc5ncn4)OC)OC |
Canonical SMILES
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CACTVS |
3.341 |
COc1cc2ncnc(N3CCc4cccc(c4C3)[S](=O)(=O)N5CCN(C)CC5)c2cc1OC |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCN(CC1)S(=O)(=O)c2cccc3c2C[N@](CC3)c4c5cc(c(cc5ncn4)OC)OC |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C24H29N5O4S/c1-27-9-11-29(12-10-27)34(30,31)23-6-4-5-17-7-8-28(15-19(17)23)24-18-13-21(32-2)22(33-3)14-20(18)25-16-26-24/h4-6,13-14,16H,7-12,15H2,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | XOFGGFSZAJCEEW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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63 (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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2006-12-27
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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