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Summary Geometry Related PDB entries

DC3

Summary

Name:	(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
Formula:	C19 H19 F3 N4
Formal charge:	0
Formula weight:	360.376 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-4-[4-(3-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-amine
OpenEye OEToolkits	1.7.6	(2R)-4-[4-(3-methylphenyl)-1,2,3-triazol-1-yl]-1-[2,4,5-tris(fluoranyl)phenyl]butan-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(c(F)cc1F)CC(N)CCn2nnc(c2)c3cccc(c3)C
InChI	InChI	1.03	InChI=1S/C19H19F3N4/c1-12-3-2-4-13(7-12)19-11-26(25-24-19)6-5-15(23)8-14-9-17(21)18(22)10-16(14)20/h2-4,7,9-11,15H,5-6,8,23H2,1H3/t15-/m0/s1
InChIKey	InChI	1.03	BNUZDHPPDRXKCH-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1cccc(c1)c2cn(CC[C@H](N)Cc3cc(F)c(F)cc3F)nn2
SMILES	CACTVS	3.370	Cc1cccc(c1)c2cn(CC[CH](N)Cc3cc(F)c(F)cc3F)nn2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)c2cn(nn2)CC[C@@H](Cc3cc(c(cc3F)F)F)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)c2cn(nn2)CCC(Cc3cc(c(cc3F)F)F)N

222415

PDB entries from 2024-07-10

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