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KSM : Summary
Code ![](/pdbe/static/images/help.png)
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KSM
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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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N-(2-chloro-6-methylphenyl)-8-[(3S)-3-methylpiperazin-1-yl]imidazo[1,5-a]quinoxalin-4-amine
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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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C22 H23 Cl N6
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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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406.911 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 |
Clc1cccc(c1Nc4nc2c(cc(cc2)N3CC(NCC3)C)n5c4cnc5)C |
SMILES
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CACTVS |
3.341 |
C[CH]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCNC(C5)C)Cl |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H]1CN(CCN1)c2ccc3nc(Nc4c(C)cccc4Cl)c5cncn5c3c2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
Cc1cccc(c1Nc2c3cncn3c4cc(ccc4n2)N5CCN[C@H](C5)C)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H23ClN6/c1-14-4-3-5-17(23)21(14)27-22-20-11-24-13-29(20)19-10-16(6-7-18(19)26-22)28-9-8-25-15(2)12-28/h3-7,10-11,13,15,25H,8-9,12H2,1-2H3,(H,26,27)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | VWJPPYCULHDHBB-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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52 (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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2008-04-17
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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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