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Summary Geometry Related PDB entries

3JA

Summary

Name:	5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H16 N6 O
Formal charge:	0
Formula weight:	284.316 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(1-methyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	1.9.2	4-[5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cnc4c(c1N2CCOCC2)c(c3cn(nc3)C)cn4
InChI	InChI	1.03	InChI=1S/C14H16N6O/c1-19-8-10(6-18-19)11-7-15-13-12(11)14(17-9-16-13)20-2-4-21-5-3-20/h6-9H,2-5H2,1H3,(H,15,16,17)
InChIKey	InChI	1.03	VNWKCLDQBNSJJO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES	CACTVS	3.385	Cn1cc(cn1)c2c[nH]c3ncnc(N4CCOCC4)c23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2c[nH]c3c2c(ncn3)N4CCOCC4

222415

数据于2024-07-10公开中

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