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Summary Geometry Related PDB entries

Y2I

Summary

Name:	N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
Formula:	C30 H36 N6 O2
Formal charge:	0
Formula weight:	512.646 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CCOc1cc(c(C)cc1)C(=O)NC(C)c1cc(cc(c1)c1cn(nc1)C1CC1)c1cn(C)nc1
InChI	InChI	1.06	InChI=1S/C30H36N6O2/c1-20-6-9-28(38-11-10-34(3)4)15-29(20)30(37)33-21(2)22-12-23(25-16-31-35(5)18-25)14-24(13-22)26-17-32-36(19-26)27-7-8-27/h6,9,12-19,21,27H,7-8,10-11H2,1-5H3,(H,33,37)
InChIKey	InChI	1.06	IVASDCDNDJPYPH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(C)c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C4CC4)c5cnn(c5)C)OCCN(C)C

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