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Summary Geometry Related PDB entries

QXL

Summary

Name:	(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
Formula:	C11 H14 N4 O2 S
Formal charge:	0
Formula weight:	266.319 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1
InChI	InChI	1.03	InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1
InChIKey	InChI	1.03	AZZWDFMEYOBJAU-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3

222415

건을2024-07-10부터공개중

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