English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

G2X

Summary

Name:	6-[2,6-bis(fluoranyl)-4-[3-(methylamino)propoxy]phenyl]-5-chloranyl-N-[(2S)-1,1,1-tris(fluoranyl)propan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Formula:	C18 H18 Cl F5 N6 O
Formal charge:	0
Formula weight:	464.82 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	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	1.03	InChI=1S/C18H18ClF5N6O/c1-9(18(22,23)24)28-16-14(15(19)29-17-26-8-27-30(16)17)13-11(20)6-10(7-12(13)21)31-5-3-4-25-2/h6-9,25,28H,3-5H2,1-2H3/t9-/m0/s1
InChIKey	InChI	1.03	ZUZPCOQWSYNWLU-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F
SMILES	CACTVS	3.385	CNCCCOc1cc(F)c(c(F)c1)c2c(Cl)nc3ncnn3c2N[CH](C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C(F)(F)F)Nc1c(c(nc2n1ncn2)Cl)c3c(cc(cc3F)OCCCNC)F

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon