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Summary Geometry Related PDB entries

EJ3

Summary

Name:	3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid
Formula:	C23 H19 F N4 O5
Formal charge:	0
Formula weight:	450.419 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	3-[(1-ethanoyl-5-methoxy-indol-3-yl)carbonylamino]-4-fluoranyl-5-(1-methylpyrazol-4-yl)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H19FN4O5/c1-12(29)28-11-18(17-8-15(33-3)4-5-20(17)28)22(30)26-19-7-13(23(31)32)6-16(21(19)24)14-9-25-27(2)10-14/h4-11H,1-3H3,(H,26,30)(H,31,32)
InChIKey	InChI	1.03	RCPJEOKKJODBRQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O
SMILES	CACTVS	3.385	COc1ccc2n(cc(C(=O)Nc3cc(cc(c3F)c4cnn(C)c4)C(O)=O)c2c1)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)n1cc(c2c1ccc(c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)n1cc(c2c1ccc(c2)OC)C(=O)Nc3cc(cc(c3F)c4cnn(c4)C)C(=O)O

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