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Summary Geometry Related PDB entries

K1X

Summary

Name:	3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
Formula:	C23 H14 F3 N5 O2
Formal charge:	0
Formula weight:	449.385 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[1-(quinolin-4-yl)-1H-pyrazol-5-yl]-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	3-(2-quinolin-4-ylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12
InChI	InChI	1.03	InChI=1S/C23H14F3N5O2/c24-23(25,26)33-16-5-3-4-15(14-16)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-8-11-27-18-7-2-1-6-17(18)19/h1-14H
InChIKey	InChI	1.03	IRTJQLAEPPEAQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45
SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F

224572

건을2024-09-04부터공개중

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