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JMW : Summary
Code ![](/pdbe/static/images/help.png)
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JMW
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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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3-[[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methyl]-1~{H}-indol-5-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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C20 H19 Cl N4 O 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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398.909 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 |
Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc2[nH]cc(CN3CCN(CC3)c4sc5ccc(Cl)cc5n4)c2c1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1cc2c(cc1O)c(c[nH]2)CN3CCN(CC3)c4nc5cc(ccc5s4)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H19ClN4OS/c21-14-1-4-19-18(9-14)23-20(27-19)25-7-5-24(6-8-25)12-13-11-22-17-3-2-15(26)10-16(13)17/h1-4,9-11,22,26H,5-8,12H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | HPPQAIGIZOCWPQ-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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46 (27 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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2019-03-12
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-27
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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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