0C5

4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid

Created:	2011-11-29
Last modified:	2011-11-29

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1 entries where 0C5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	0
Bond Count	40
Aromatic Bond Count	18

2D diagram of 0C5

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Chemical Component Summary
Name	4-({4-[(2-cyanophenyl)amino]pyrimidin-2-yl}amino)benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[4-[(2-cyanophenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Formula	C₁₈ H₁₃ N₅ O₂
Molecular Weight	331.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3C#N
SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3C#N)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C#N)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C18H13N5O2/c19-11-13-3-1-2-4-15(13)22-16-9-10-20-18(23-16)21-14-7-5-12(6-8-14)17(24)25/h1-10H,(H,24,25)(H2,20,21,22,23)
InChIKey	InChI	1.03	MEKVNSMGVQRYJI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56587965
ChEMBL	CHEMBL2170440

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.