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Summary Geometry Related PDB entries

1NF

Summary

Name:	N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE
Formula:	C19 H19 F4 N3 O
Formal charge:	0
Formula weight:	381.367 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]benzyl}pyrrolidin-2-one
OpenEye OEToolkits	1.6.1	1-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1N(CCC1)Cc2ccc(cc2F)n3nc(c4c3CCCC4)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.352	Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
SMILES	CACTVS	3.352	Fc1cc(ccc1CN2CCCC2=O)n3nc(c4CCCCc34)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O
SMILES	OpenEye OEToolkits	1.6.1	c1cc(c(cc1n2c3c(c(n2)C(F)(F)F)CCCC3)F)CN4CCCC4=O
InChI	InChI	1.03	InChI=1S/C19H19F4N3O/c20-15-10-13(8-7-12(15)11-25-9-3-6-17(25)27)26-16-5-2-1-4-14(16)18(24-26)19(21,22)23/h7-8,10H,1-6,9,11H2
InChIKey	InChI	1.03	FMFRNCRYWTXTOL-UHFFFAOYSA-N

221051

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