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Summary Geometry Related PDB entries

A1BGN

Summary

Name:	(8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
Formula:	C16 H20 N8 O2
Formal charge:	0
Formula weight:	356.382 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(8S)-7-{[6-methoxy-2-(piperazin-1-yl)pyrimidin-4-yl]methoxy}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine
OpenEye OEToolkits	3.1.0.0	7-[(6-methoxy-2-piperazin-1-yl-pyrimidin-4-yl)methoxy]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COc1cc(nc(n1)N1CCNCC1)COc1cc(C)nc2ncnn12
InChI	InChI	1.06	InChI=1S/C16H20N8O2/c1-11-7-14(24-15(20-11)18-10-19-24)26-9-12-8-13(25-2)22-16(21-12)23-5-3-17-4-6-23/h7-8,10,17H,3-6,9H2,1-2H3
InChIKey	InChI	1.06	CGSRTOYWSPEOSW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4
SMILES	CACTVS	3.385	COc1cc(COc2cc(C)nc3ncnn23)nc(n1)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)ncn2)OCc3cc(nc(n3)N4CCNCC4)OC
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)ncn2)OCc3cc(nc(n3)N4CCNCC4)OC

249697

PDB entries from 2026-02-25

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