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Summary Geometry Related PDB entries

8MA

Summary

Name:	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
Formula:	C26 H26 F N3 O3
Formal charge:	0
Formula weight:	447.501 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-fluorophenyl)amino]benzoic acid
OpenEye OEToolkits	2.0.6	4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-[(4-fluorophenyl)amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4ccc(cc4)F)=O
InChI	InChI	1.03	InChI=1S/C26H26FN3O3/c27-19-10-12-20(13-11-19)28-24-16-18(26(32)33)9-14-22(24)30-25(31)23-8-4-7-21(29-23)15-17-5-2-1-3-6-17/h4,7-14,16-17,28H,1-3,5-6,15H2,(H,30,31)(H,32,33)
InChIKey	InChI	1.03	SFADKDAZWJBQLI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1
SMILES	CACTVS	3.385	OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4ccc(F)cc4)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)O)CC4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(nc(c1)C(=O)Nc2ccc(cc2Nc3ccc(cc3)F)C(=O)O)CC4CCCCC4

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