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QL6 : Summary
Code ![](/pdbe/static/images/help.png)
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QL6
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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-(cyclopropylcarbamamido)benzamido]methyl}-1H-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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C21 H20 N4 O4
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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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392.408 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(NC1CC1)Nc1ccc(cc1)C(=O)NCc1c2ccccc2[NH]c1C(=O)O |
SMILES
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CACTVS |
3.385 |
OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4 |
Canonical SMILES
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CACTVS |
3.385 |
OC(=O)c1[nH]c2ccccc2c1CNC(=O)c3ccc(NC(=O)NC4CC4)cc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
c1ccc2c(c1)c(c([nH]2)C(=O)O)CNC(=O)c3ccc(cc3)NC(=O)NC4CC4 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H20N4O4/c26-19(12-5-7-13(8-6-12)23-21(29)24-14-9-10-14)22-11-16-15-3-1-2-4-17(15)25-18(16)20(27)28/h1-8,14,25H,9-11H2,(H,22,26)(H,27,28)(H2,23,24,29) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IKFUIKKYPURVDW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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49 (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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2022-06-14
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Last modified at ![](/pdbe/static/images/help.png)
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2022-07-01
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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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