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Summary Geometry Related PDB entries

EPK

Summary

Name:	3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one
Formula:	C16 H18 N4 O S
Formal charge:	0
Formula weight:	314.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-ethyl-2-(propan-2-ylamino)-7-(pyridin-3-yl)thieno[3,2-d]pyrimidin-4(3H)-one
OpenEye OEToolkits	1.9.2	3-ethyl-2-(propan-2-ylamino)-7-pyridin-3-yl-thieno[3,2-d]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2scc(c2N=C(N1CC)NC(C)C)c3cccnc3
InChI	InChI	1.03	InChI=1S/C16H18N4OS/c1-4-20-15(21)14-13(19-16(20)18-10(2)3)12(9-22-14)11-6-5-7-17-8-11/h5-10H,4H2,1-3H3,(H,18,19)
InChIKey	InChI	1.03	TZXUAKHZPAHOMA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C
SMILES	CACTVS	3.385	CCN1C(=O)c2scc(c3cccnc3)c2N=C1NC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C
SMILES	OpenEye OEToolkits	1.9.2	CCN1C(=O)c2c(c(cs2)c3cccnc3)N=C1NC(C)C

222415

건을2024-07-10부터공개중

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