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Summary Geometry Related PDB entries

7SJ

Summary

Name:	2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
Formula:	C19 H20 N4 O3
Formal charge:	0
Formula weight:	352.387 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde
OpenEye OEToolkits	2.0.6	2-methoxy-5-[[2-(2-propan-2-ylpyrazol-3-yl)pyridin-3-yl]methoxy]pyridine-4-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc3cc(C=O)c(OCc1cccnc1c2ccnn2C(C)C)cn3
InChI	InChI	1.03	InChI=1S/C19H20N4O3/c1-13(2)23-16(6-8-22-23)19-14(5-4-7-20-19)12-26-17-10-21-18(25-3)9-15(17)11-24/h4-11,13H,12H2,1-3H3
InChIKey	InChI	1.03	GAEJJNBICDATLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
SMILES	CACTVS	3.385	COc1cc(C=O)c(OCc2cccnc2c3ccnn3C(C)C)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC
SMILES	OpenEye OEToolkits	2.0.6	CC(C)n1c(ccn1)c2c(cccn2)COc3cnc(cc3C=O)OC

222415

건을2024-07-10부터공개중

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