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Summary Geometry Related PDB entries

RYI

Summary

Name:	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
Formula:	C14 H18 N4 O2 S
Formal charge:	0
Formula weight:	306.383 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2lambda~6~-thia-7-azaspiro[4.5]decane-2,2-dione
OpenEye OEToolkits	2.0.7	(5~{R})-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-2$l^{6}-thia-9-azaspiro[4.5]decane 2,2-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)CCC2(CCCN(C2)c2ncnc3[NH]ccc32)C1
InChI	InChI	1.06	InChI=1S/C14H18N4O2S/c19-21(20)7-4-14(9-21)3-1-6-18(8-14)13-11-2-5-15-12(11)16-10-17-13/h2,5,10H,1,3-4,6-9H2,(H,15,16,17)/t14-/m1/s1
InChIKey	InChI	1.06	CIGPPCNTUJESTR-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S]1(=O)CC[C@@]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
SMILES	CACTVS	3.385	O=[S]1(=O)CC[C]2(CCCN(C2)c3ncnc4[nH]ccc34)C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@]4(C3)CCS(=O)(=O)C4
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC4(C3)CCS(=O)(=O)C4

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건을2024-07-10부터공개중

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