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Summary Geometry Related PDB entries

94U

Summary

Name:	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
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	N-[4-(diethylamino)phenyl]-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide
OpenEye OEToolkits	2.0.6	~{N}-[4-(diethylamino)phenyl]-4~{H}-pyrrolo[2,3-d][1,3]thiazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(C(Nc1ccc(N(CC)CC)cc1)=O)nc3c(c2)scn3
InChI	InChI	1.03	InChI=1S/C16H18N4OS/c1-3-20(4-2)12-7-5-11(6-8-12)18-16(21)13-9-14-15(19-13)17-10-22-14/h5-10,19H,3-4H2,1-2H3,(H,18,21)
InChIKey	InChI	1.03	TVTVLXWVEVEQPY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
SMILES	CACTVS	3.385	CCN(CC)c1ccc(NC(=O)c2[nH]c3ncsc3c2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3
SMILES	OpenEye OEToolkits	2.0.6	CCN(CC)c1ccc(cc1)NC(=O)c2cc3c([nH]2)ncs3

222624

數據於2024-07-17公開中

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