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Summary Geometry Related PDB entries

3FE

Summary

Name:	3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
Formula:	C17 H15 N5 O
Formal charge:	0
Formula weight:	305.334 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
OpenEye OEToolkits	1.9.2	3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
InChI	InChI	1.03	InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
InChIKey	InChI	1.03	BHTWDJBVZQBRKP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES	CACTVS	3.385	N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N

223532

数据于2024-08-07公开中

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