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XZL : Summary
Code ![](/pdbe/static/images/help.png)
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XZL
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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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7-[(1~{S})-1-[4-(aminomethyl)phenoxy]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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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C26 H25 F N2 O5 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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496.551 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 |
C[CH](Oc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CN |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](Oc1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)Oc4ccc(cc4)CN |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C26H25FN2O5S/c1-15(34-19-10-6-16(13-28)7-11-19)20-4-3-5-21-23(25(26(30)31)29-24(20)21)17-8-9-18(22(27)12-17)14-35(2,32)33/h3-12,15,29H,13-14,28H2,1-2H3,(H,30,31)/t15-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IPGZSJQIGXYHKU-HNNXBMFYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (35 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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2023-06-09
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Last modified at ![](/pdbe/static/images/help.png)
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2024-06-21
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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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