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Summary Geometry Related PDB entries

1A1

Summary

Name:	N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
Formula:	C17 H13 N7 O S
Formal charge:	0
Formula weight:	363.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[7-(1H-imidazol-1-yl)-2-(pyridin-3-yl)[1,3]thiazolo[5,4-d]pyrimidin-5-yl]cyclopropanecarboxamide
OpenEye OEToolkits	1.7.6	N-(7-imidazol-1-yl-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)cyclopropanecarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1nc(c2nc(sc2n1)c3cccnc3)n4ccnc4)C5CC5
InChI	InChI	1.03	InChI=1S/C17H13N7OS/c25-14(10-3-4-10)22-17-21-13(24-7-6-19-9-24)12-16(23-17)26-15(20-12)11-2-1-5-18-8-11/h1-2,5-10H,3-4H2,(H,21,22,23,25)
InChIKey	InChI	1.03	GEKYZKWDAFEGJJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5
SMILES	CACTVS	3.370	O=C(Nc1nc2sc(nc2c(n1)n3ccnc3)c4cccnc4)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5
SMILES	OpenEye OEToolkits	1.7.6	c1cc(cnc1)c2nc3c(nc(nc3s2)NC(=O)C4CC4)n5ccnc5

227111

数据于2024-11-06公开中

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