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Summary Geometry Related PDB entries

WG4

Summary

Name:	N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
Formula:	C20 H25 N7 O S
Formal charge:	0
Formula weight:	411.524 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-[5-[[(5~{S})-2-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazol-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(=O)Nc1sc(cn1)CN5CCC2(CN(CC2)c4cc(C)n3ccnc3n4)C5
InChI	InChI	1.03	InChI=1S/C20H25N7OS/c1-14-9-17(24-18-21-5-8-27(14)18)26-7-4-20(13-26)3-6-25(12-20)11-16-10-22-19(29-16)23-15(2)28/h5,8-10H,3-4,6-7,11-13H2,1-2H3,(H,22,23,28)/t20-/m0/s1
InChIKey	InChI	1.03	RJDUUKXZMXIWIE-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1sc(CN2CC[C@]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
SMILES	CACTVS	3.385	CC(=O)Nc1sc(CN2CC[C]3(CCN(C3)c4cc(C)n5ccnc5n4)C2)cn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc2n1ccn2)N3CC[C@@]4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc2n1ccn2)N3CCC4(C3)CCN(C4)Cc5cnc(s5)NC(=O)C

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PDB entries from 2024-06-12

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