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Summary Geometry Related PDB entries

XP0

Summary

Name:	5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
Formula:	C18 H17 N5
Formal charge:	0
Formula weight:	303.361 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(phenylethynyl)-4-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits	1.9.2	5-(2-phenylethynyl)-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(nc(c3c(C#Cc1ccccc1)cnc23)N4CCCC4)N
InChI	InChI	1.03	InChI=1S/C18H17N5/c19-18-21-16-15(17(22-18)23-10-4-5-11-23)14(12-20-16)9-8-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,10-11H2,(H3,19,20,21,22)
InChIKey	InChI	1.03	PFDYIZWUJSPGHR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4
SMILES	CACTVS	3.385	Nc1nc2[nH]cc(C#Cc3ccccc3)c2c(n1)N4CCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C#Cc2c[nH]c3c2c(nc(n3)N)N4CCCC4

224572

数据于2024-09-04公开中

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