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Summary Geometry Related PDB entries

Y2N

Summary

Name:	5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
Formula:	C27 H31 N5 O2 S
Formal charge:	0
Formula weight:	489.632 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide
OpenEye OEToolkits	2.0.7	5-[2-(dimethylamino)ethoxy]-2-methyl-~{N}-[(1~{R})-1-[3-(1-methylpyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cncs1)c1cn(C)nc1
InChI	InChI	1.06	InChI=1S/C27H31N5O2S/c1-18-6-7-24(34-9-8-31(3)4)13-25(18)27(33)30-19(2)20-10-21(23-14-29-32(5)16-23)12-22(11-20)26-15-28-17-35-26/h6-7,10-17,19H,8-9H2,1-5H3,(H,30,33)
InChIKey	InChI	1.06	HGOCITQKFLPHLS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(C)c3)c4scnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cncs3)c4cnn(c4)C)OCCN(C)C

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