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Summary Geometry Related PDB entries

PF9

Summary

Name:	2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
Formula:	C25 H20 N4 O
Formal charge:	0
Formula weight:	392.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2-{[4-(1-methyl-4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
OpenEye OEToolkits	1.5.0	2-[[4-(1-methyl-4-pyridin-4-yl-pyrazol-3-yl)phenoxy]methyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c5c(ccc1COc4ccc(c3nn(cc3c2ccncc2)C)cc4)cccc5
SMILES_CANONICAL	CACTVS	3.341	Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
SMILES	CACTVS	3.341	Cn1cc(c2ccncc2)c(n1)c3ccc(OCc4ccc5ccccc5n4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cn1cc(c(n1)c2ccc(cc2)OCc3ccc4ccccc4n3)c5ccncc5
SMILES	OpenEye OEToolkits	1.5.0	Cn1cc(c(n1)c2ccc(cc2)OCc3ccc4ccccc4n3)c5ccncc5
InChI	InChI	1.03	InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3
InChIKey	InChI	1.03	AZEXWHKOMMASPA-UHFFFAOYSA-N

218853

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