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Summary Geometry Related PDB entries

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Summary

Name:	(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
Formula:	C16 H20 N4 O
Formal charge:	0
Formula weight:	284.356 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1-azaspiro[4.5]decan-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone
OpenEye OEToolkits	2.0.7	1-azaspiro[4.5]decan-1-yl(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4CCC3(CCCN3C(c2c1c(ncc1)ncn2)=O)CC4
InChI	InChI	1.03	InChI=1S/C16H20N4O/c21-15(13-12-5-9-17-14(12)19-11-18-13)20-10-4-8-16(20)6-2-1-3-7-16/h5,9,11H,1-4,6-8,10H2,(H,17,18,19)
InChIKey	InChI	1.03	VQJWUFYETGKQGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	O=C(N1CCCC12CCCCC2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)C(=O)N3CCCC34CCCCC4

222415

건을2024-07-10부터공개중

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