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Summary Geometry Related PDB entries

A1L80

Summary

Name:	2-(1-benzofuran-5-yl)-6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C26 H22 Cl F5 N6 O2
Formal charge:	0
Formula weight:	580.937 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(1-benzofuran-5-yl)-6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H22ClF5N6O2/c1-13(26(30,31)32)34-24-21(20-17(28)11-16(12-18(20)29)39-8-3-7-33-2)22(27)35-25-36-23(37-38(24)25)15-4-5-19-14(10-15)6-9-40-19/h4-6,9-13,33-34H,3,7-8H2,1-2H3/t13-/m0/s1
InChIKey	InChI	1.06	RNSXDJVRTFDDNP-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3nc(nn3c2N[C@@H](C)C(F)(F)F)c4ccc5occc5c4
SMILES	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3nc(nn3c2N[CH](C)C(F)(F)F)c4ccc5occc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(F)(F)F)Nc1c(c(nc2n1nc(n2)c3ccc4c(c3)cco4)Cl)c5c(cc(cc5F)OCCCNC)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(F)(F)F)Nc1c(c(nc2n1nc(n2)c3ccc4c(c3)cco4)Cl)c5c(cc(cc5F)OCCCNC)F

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PDB entries from 2026-04-15

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