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30A : Summary
Code ![](/pdbe/static/images/help.png)
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30A
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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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6-BENZYL-5-CHLORO-7-HYDROXYPYRAZOLO[1,5-A]PYRIMIDINE-3-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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C14 H10 Cl N3 O3
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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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303.701 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(O)c3cnn1c3nc(Cl)c(c1O)Cc2ccccc2 |
SMILES
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CACTVS |
3.370 |
OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)c1cnn2c(O)c(Cc3ccccc3)c(Cl)nc12 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
c1ccc(cc1)Cc2c(nc3c(cnn3c2O)C(=O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H10ClN3O3/c15-11-9(6-8-4-2-1-3-5-8)13(19)18-12(17-11)10(7-16-18)14(20)21/h1-5,7,19H,6H2,(H,20,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | AMDMCXLZDLJCSY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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31 (21 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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2011-03-16
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Last modified at ![](/pdbe/static/images/help.png)
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2011-08-19
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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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