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Summary Geometry Related PDB entries

A1IDI

Summary

Name:	~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine
Formula:	C23 H19 N7 O S
Formal charge:	0
Formula weight:	441.508 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[4-[[7-(1,3-benzoxazol-2-ylsulfanyl)-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl]-~{N}-methyl-prop-2-yn-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19N7OS/c1-3-12-29(2)13-16-8-10-17(11-9-16)14-30-21-20(27-28-30)22(25-15-24-21)32-23-26-18-6-4-5-7-19(18)31-23/h1,4-11,15H,12-14H2,2H3
InChIKey	InChI	1.06	BQRUEJOUZILBFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1
SMILES	CACTVS	3.385	CN(CC#C)Cc1ccc(Cn2nnc3c(Sc4oc5ccccc5n4)ncnc23)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2
SMILES	OpenEye OEToolkits	2.0.7	CN(CC#C)Cc1ccc(cc1)Cn2c3c(c(ncn3)Sc4nc5ccccc5o4)nn2

249697

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