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4G8 : Summary
Code ![](/pdbe/static/images/help.png)
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4G8
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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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4-[BENZYL(CARBOXYMETHYL)CARBAMOYL]-2-PHENYL-1H-IMIDAZOLE-5-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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C20 H17 N3 O5
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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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379.366 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 |
O=C(O)CN(C(=O)c2nc(c1ccccc1)nc2C(=O)O)Cc3ccccc3 |
SMILES
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CACTVS |
3.352 |
OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O |
Canonical SMILES
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CACTVS |
3.352 |
OC(=O)CN(Cc1ccccc1)C(=O)c2nc([nH]c2C(O)=O)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
c1ccc(cc1)CN(CC(=O)O)C(=O)c2c([nH]c(n2)c3ccccc3)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C20H17N3O5/c24-15(25)12-23(11-13-7-3-1-4-8-13)19(26)16-17(20(27)28)22-18(21-16)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,21,22)(H,24,25)(H,27,28) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RQTWYFDJDQNTLD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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45 (28 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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2010-08-25
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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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