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CRR : Summary
Code ![](/pdbe/static/images/help.png)
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CRR
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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-DI-1H-INDOL-3-YL-1H-PYRROLE-2,5-DICARBOXYLIC ACID
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Synonyms ![](/pdbe/static/images/help.png)
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CHROMOPYRROLIC 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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C22 H15 N3 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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385.372 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)c5c(c2c1ccccc1nc2)c(c4c3ccccc3nc4)c(C(=O)O)n5 |
SMILES
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CACTVS |
3.341 |
OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5 |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)c1[nH]c(C(O)=O)c(c2c[nH]c3ccccc23)c1c4c[nH]c5ccccc45 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc2c(c1)c(c[nH]2)c3c(c([nH]c3C(=O)O)C(=O)O)c4c[nH]c5c4cccc5 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C22H15N3O4/c26-21(27)19-17(13-9-23-15-7-3-1-5-11(13)15)18(20(25-19)22(28)29)14-10-24-16-8-4-2-6-12(14)16/h1-10,23-25H,(H,26,27)(H,28,29) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FZDVNXHYGMEEDT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (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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2007-06-07
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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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