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Summary Geometry Related PDB entries

E71

Summary

Name:	3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C21 H12 F2 N4 O
Formal charge:	0
Formula weight:	374.343 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-5-(pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridine
OpenEye OEToolkits	1.7.6	4-[2,3-bis(fluoranyl)phenyl]-5-(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1F)c2c(onc2)c5c4cc(c3ccncc3)cnc4nc5
InChI	InChI	1.03	InChI=1S/C21H12F2N4O/c22-18-3-1-2-14(19(18)23)17-11-27-28-20(17)16-10-26-21-15(16)8-13(9-25-21)12-4-6-24-7-5-12/h1-11H,(H,25,26)
InChIKey	InChI	1.03	PDSVBDXSUMHLAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5
SMILES	CACTVS	3.370	Fc1cccc(c1F)c2cnoc2c3c[nH]c4ncc(cc34)c5ccncc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4)c5ccncc5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(c(c(c1)F)F)c2cnoc2c3c[nH]c4c3cc(cn4)c5ccncc5

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