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Summary Geometry Related PDB entries

3SJ

Summary

Name:	1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
Formula:	C26 H22 N4 O2
Formal charge:	0
Formula weight:	422.478 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-5-(1-methyl-3-{[4-(quinolin-2-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one
OpenEye OEToolkits	1.9.2	1-methyl-5-[1-methyl-3-[(4-quinolin-2-ylphenoxy)methyl]pyrazol-4-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5C=CC(c1cn(nc1COc4ccc(c2nc3c(cc2)cccc3)cc4)C)=CN5C
InChI	InChI	1.03	InChI=1S/C26H22N4O2/c1-29-15-20(10-14-26(29)31)22-16-30(2)28-25(22)17-32-21-11-7-19(8-12-21)24-13-9-18-5-3-4-6-23(18)27-24/h3-16H,17H2,1-2H3
InChIKey	InChI	1.03	IQTLAXYGYBJURZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
SMILES	CACTVS	3.385	Cn1cc(c(COc2ccc(cc2)c3ccc4ccccc4n3)n1)C5=CN(C)C(=O)C=C5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(c(n1)COc2ccc(cc2)c3ccc4ccccc4n3)C5=CN(C(=O)C=C5)C

222415

數據於2024-07-10公開中

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