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Summary Geometry Related PDB entries

XB5

Summary

Name:	5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide
Formula:	C29 H36 N6 O2
Formal charge:	0
Formula weight:	500.635 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
InChI	InChI	1.06	InChI=1S/C29H36N6O2/c1-7-35-11-10-28(32-35)24-15-22(14-23(16-24)25-18-30-34(6)19-25)21(3)31-29(36)27-17-26(9-8-20(27)2)37-13-12-33(4)5/h8-11,14-19,21H,7,12-13H2,1-6H3,(H,31,36)
InChIKey	InChI	1.06	ZOMNORZQANASQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES	CACTVS	3.385	CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C
SMILES	OpenEye OEToolkits	2.0.7	CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3cc(ccc3C)OCCN(C)C)c4cnn(c4)C

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