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SSR : Summary
Code ![](/pdbe/static/images/help.png)
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SSR
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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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2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-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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C28 H28 F N3 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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457.539 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 |
O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5 |
SMILES
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CACTVS |
3.370 |
Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5 |
Canonical SMILES
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CACTVS |
3.370 |
Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | LWFGTVRNQYOUHL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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62 (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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2010-09-01
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Last modified at ![](/pdbe/static/images/help.png)
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2020-06-17
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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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