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Summary Geometry Related PDB entries

I94

Summary

Name:	~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide
Formula:	C28 H23 F3 N6 O2
Formal charge:	0
Formula weight:	532.516 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxidanylidene-pyridazin-3-yl]-2-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H23F3N6O2/c1-32-27(39)22-5-4-18(13-23(22)28(29,30)31)25-7-8-26(38)37(35-25)10-9-17-3-6-24-19(11-17)12-20(14-33-24)21-15-34-36(2)16-21/h3-8,11-16H,9-10H2,1-2H3,(H,32,39)
InChIKey	InChI	1.03	QUMBDXILECDMAC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2
SMILES	CACTVS	3.385	CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(CCc3ccc4ncc(cc4c3)c5cnn(C)c5)C(=O)C=C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1ccc(cc1C(F)(F)F)C2=NN(C(=O)C=C2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C

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