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Summary Geometry Related PDB entries

1AM

Summary

Name:	2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
Formula:	C22 H22 N6 O3 S
Formal charge:	0
Formula weight:	450.513 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[4-(piperazin-1-yl)pyridin-3-yl]-1,3-thiazole-4-carboxamide
OpenEye OEToolkits	1.7.6	2-(5-methoxy-3-oxidanylidene-1H-isoindol-2-yl)-N-(4-piperazin-1-ylpyridin-3-yl)-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C5c1c(ccc(OC)c1)CN5c2nc(cs2)C(=O)Nc4c(N3CCNCC3)ccnc4
InChI	InChI	1.03	InChI=1S/C22H22N6O3S/c1-31-15-3-2-14-12-28(21(30)16(14)10-15)22-26-18(13-32-22)20(29)25-17-11-24-5-4-19(17)27-8-6-23-7-9-27/h2-5,10-11,13,23H,6-9,12H2,1H3,(H,25,29)
InChIKey	InChI	1.03	KLJVDMAOKMSBQX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc2CN(C(=O)c2c1)c3scc(n3)C(=O)Nc4cnccc4N5CCNCC5
SMILES	CACTVS	3.370	COc1ccc2CN(C(=O)c2c1)c3scc(n3)C(=O)Nc4cnccc4N5CCNCC5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4cnccc4N5CCNCC5
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc2c(c1)C(=O)N(C2)c3nc(cs3)C(=O)Nc4cnccc4N5CCNCC5

223532

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