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0BY : Summary
Code ![](/pdbe/static/images/help.png)
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0BY
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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-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic 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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C17 H13 Cl N4 O2
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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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340.764 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)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Cl |
SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl |
Canonical SMILES
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CACTVS |
3.370 |
OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H13ClN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BAZFHAGOCKJYHX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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37 (24 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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2011-11-29
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Last modified at ![](/pdbe/static/images/help.png)
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2012-01-23
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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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