0C0

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

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

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1 entries where 0C0 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	24

2D diagram of 0C0

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Chemical Component Summary
Name	4-{[4-(biphenyl-2-ylamino)pyrimidin-2-yl]amino}benzoic acid
Systematic Name (OpenEye OEToolkits)	4-[[4-[(2-phenylphenyl)amino]pyrimidin-2-yl]amino]benzoic acid
Formula	C₂₃ H₁₈ N₄ O₂
Molecular Weight	382.415
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc4ccccc4c3ccccc3
SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O
Canonical SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2nccc(Nc3ccccc3c4ccccc4)n2)cc1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)c2ccccc2Nc3ccnc(n3)Nc4ccc(cc4)C(=O)O
InChI	InChI	1.03	InChI=1S/C23H18N4O2/c28-22(29)17-10-12-18(13-11-17)25-23-24-15-14-21(27-23)26-20-9-5-4-8-19(20)16-6-2-1-3-7-16/h1-15H,(H,28,29)(H2,24,25,26,27)
InChIKey	InChI	1.03	RSUKUXYTJJCQKG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	56587962
ChEMBL	CHEMBL2170586

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.