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Summary Geometry Related PDB entries

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Summary

Name:	5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
Formula:	C24 H20 N4 O2
Formal charge:	0
Formula weight:	396.441 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-{[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy}-2-phenylethanamine
OpenEye OEToolkits	1.7.6	(2R)-2-[6-(furan-3-yl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridin-3-yl]oxy-2-phenyl-ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2cc(OC(c1ccccc1)CN)cc(c2c3ccoc3)c5c4cccnc4nc5
InChI	InChI	1.03	InChI=1S/C24H20N4O2/c25-12-22(16-5-2-1-3-6-16)30-18-11-20(23(27-13-18)17-8-10-29-15-17)21-14-28-24-19(21)7-4-9-26-24/h1-11,13-15,22H,12,25H2,(H,26,28)/t22-/m0/s1
InChIKey	InChI	1.03	GQBPIQNQRCHGPJ-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.370	NC[C@H](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
SMILES	CACTVS	3.370	NC[CH](Oc1cnc(c2cocc2)c(c1)c3c[nH]c4ncccc34)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)[C@H](CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)C(CN)Oc2cc(c(nc2)c3ccoc3)c4c[nH]c5c4cccn5

224931

數據於2024-09-11公開中

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