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Summary Geometry Related PDB entries

PF8

Summary

Name:	2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline
Formula:	C24 H18 N4 O
Formal charge:	0
Formula weight:	378.426 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n5ccc(c1c(nnc1)c4ccc(OCc2nc3c(cc2)cccc3)cc4)cc5
SMILES_CANONICAL	CACTVS	3.341	C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
SMILES	CACTVS	3.341	C(Oc1ccc(cc1)c2n[nH]cc2c3ccncc3)c4ccc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)ccc(n2)COc3ccc(cc3)c4c(c[nH]n4)c5ccncc5
InChI	InChI	1.03	InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28)
InChIKey	InChI	1.03	VRWJZGHUCOFGPZ-UHFFFAOYSA-N

222415

數據於2024-07-10公開中

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