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Summary Geometry Related PDB entries

PF6

Summary

Name:	2-({4-[4-(pyridin-4-ylmethyl)-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-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
OpenEye OEToolkits	1.5.0	2-[[4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy]methyl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n1c5c(ccc1COc4ccc(c2nncc2Cc3ccncc3)cc4)cccc5
SMILES_CANONICAL	CACTVS	3.341	C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4
SMILES	CACTVS	3.341	C(Oc1ccc(cc1)c2n[nH]cc2Cc3ccncc3)c4ccc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)Cc5ccncc5
InChI	InChI	1.03	InChI=1S/C25H20N4O/c1-2-4-24-19(3-1)5-8-22(28-24)17-30-23-9-6-20(7-10-23)25-21(16-27-29-25)15-18-11-13-26-14-12-18/h1-14,16H,15,17H2,(H,27,29)
InChIKey	InChI	1.03	RQDDHVVAAJVVKM-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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