S5B

4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid

Created:	2012-02-26
Last modified:	2014-09-05

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2 entries where S5B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	22

2D diagram of S5B

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Chemical Component Summary
Name	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
Formula	C₂₅ H₂₅ N₃ O₃
Molecular Weight	415.484
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c3cnc1cc(ccc1c3Nc2ccccc2C(C)(C)C)c4c(onc4C)C
SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
Canonical SMILES	CACTVS	3.385	Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O
InChI	InChI	1.03	InChI=1S/C25H25N3O3/c1-14-22(15(2)31-28-14)16-10-11-17-21(12-16)26-13-18(24(29)30)23(17)27-20-9-7-6-8-19(20)25(3,4)5/h6-13H,1-5H3,(H,26,27)(H,29,30)
InChIKey	InChI	1.03	OWUQUQCSBQATFQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2017269
PubChem	57339435
ChEMBL	CHEMBL2017269

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