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Summary Geometry Related PDB entries

WXA

Summary

Name:	5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H20 N4 O2 S
Formal charge:	0
Formula weight:	308.399 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-ethyl-4-[(3R)-3-(methylsulfonyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	2.0.7	5-ethyl-4-[(3~{R})-3-methylsulfonylpiperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCC(CN1c3c2c(CC)cnc2ncn3)S(C)(=O)=O
InChI	InChI	1.03	InChI=1S/C14H20N4O2S/c1-3-10-7-15-13-12(10)14(17-9-16-13)18-6-4-5-11(8-18)21(2,19)20/h7,9,11H,3-6,8H2,1-2H3,(H,15,16,17)/t11-/m1/s1
InChIKey	InChI	1.03	KOOLXXAPHSXXFR-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c[nH]c2ncnc(N3CCC[C@H](C3)[S](C)(=O)=O)c12
SMILES	CACTVS	3.385	CCc1c[nH]c2ncnc(N3CCC[CH](C3)[S](C)(=O)=O)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c[nH]c2c1c(ncn2)N3CCCC(C3)S(=O)(=O)C

222415

数据于2024-07-10公开中

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