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Summary Geometry Related PDB entries

A1CBD

Summary

Name:	3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide
Formula:	C21 H24 F3 N5 O2
Formal charge:	0
Formula weight:	435.443 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	3-(3-{3-[(but-2-yn-1-yl)oxy]-5-(trifluoromethyl)phenyl}-1H-1,2,4-triazol-1-yl)-N-(piperidin-1-yl)propanamide
OpenEye OEToolkits	3.1.0.0	3-[3-[3-but-2-ynoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-~{N}-piperidin-1-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NN1CCCCC1)CCn1cnc(n1)c1cc(cc(OCC#CC)c1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C21H24F3N5O2/c1-2-3-11-31-18-13-16(12-17(14-18)21(22,23)24)20-25-15-29(27-20)10-7-19(30)26-28-8-5-4-6-9-28/h12-15H,4-11H2,1H3,(H,26,30)
InChIKey	InChI	1.06	MVQDRPAWKLVQON-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2
SMILES	CACTVS	3.385	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(CCC(=O)NN3CCCCC3)n2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3
SMILES	OpenEye OEToolkits	3.1.0.0	CC#CCOc1cc(cc(c1)C(F)(F)F)c2ncn(n2)CCC(=O)NN3CCCCC3

250835

PDB entries from 2026-03-18

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