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

GJU

Summary

Name:	9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine
Formula:	C14 H13 Cl F2 N6 O
Formal charge:	0
Formula weight:	354.742 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	9-[(1~{S})-1-[4-[2,2-bis(fluoranyl)ethoxy]pyridin-2-yl]ethyl]-2-chloranyl-purin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H13ClF2N6O/c1-7(9-4-8(2-3-19-9)24-5-10(16)17)23-6-20-11-12(18)21-14(15)22-13(11)23/h2-4,6-7,10H,5H2,1H3,(H2,18,21,22)/t7-/m0/s1
InChIKey	InChI	1.03	MMMUNMQNRGXDNZ-ZETCQYMHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
SMILES	CACTVS	3.385	C[CH](n1cnc2c(N)nc(Cl)nc12)c3cc(OCC(F)F)ccn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(ccn1)OCC(F)F)n2cnc3c2nc(nc3N)Cl

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon