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Summary

Name:	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
Formula:	C21 H19 N5 O S2
Formal charge:	0
Formula weight:	421.538 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
OpenEye OEToolkits	2.0.7	6-azanyl-~{N}-(5-phenyl-1,3,4-thiadiazol-2-yl)-4-thia-2-azatricyclo[7.5.0.0^{3,7}]tetradeca-1(9),2,5,7-tetraene-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccccc1c2sc(nn2)NC(=O)c5sc3c(cc4c(n3)CCCCC4)c5N
InChI	InChI	1.03	InChI=1S/C21H19N5OS2/c22-16-14-11-13-9-5-2-6-10-15(13)23-20(14)28-17(16)18(27)24-21-26-25-19(29-21)12-7-3-1-4-8-12/h1,3-4,7-8,11H,2,5-6,9-10,22H2,(H,24,26,27)
InChIKey	InChI	1.03	FGRXYHXHXBKKAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
SMILES	CACTVS	3.385	Nc1c(sc2nc3CCCCCc3cc12)C(=O)Nc4sc(nn4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nnc(s2)NC(=O)c3c(c4cc5c(nc4s3)CCCCC5)N

223532

PDB entries from 2024-08-07

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