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Summary Geometry Related PDB entries

924

Summary

Name:	1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
Formula:	C23 H19 N3 O S
Formal charge:	0
Formula weight:	385.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
OpenEye OEToolkits	1.7.6	1-[5-(4-azanylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenyl-ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5
InChI	InChI	1.03	InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)
InChIKey	InChI	1.03	ZDMNFWRMUCKWCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12
SMILES	CACTVS	3.370	Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)N

224931

数据于2024-09-11公开中

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