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Summary Geometry Related PDB entries

K6C

Summary

Name:	4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
Formula:	C26 H27 N5 O3
Formal charge:	0
Formula weight:	457.524 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N,N-dimethylbenzamide
OpenEye OEToolkits	2.0.7	4-[2-[4-[6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1,2,3-triazol-1-yl]ethyl]-~{N},~{N}-dimethyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)C(=O)c1ccc(cc1)CCn1cc(nn1)c1ccc(nc1)c1cc(OC)ccc1OC
InChI	InChI	1.06	InChI=1S/C26H27N5O3/c1-30(2)26(32)19-7-5-18(6-8-19)13-14-31-17-24(28-29-31)20-9-11-23(27-16-20)22-15-21(33-3)10-12-25(22)34-4/h5-12,15-17H,13-14H2,1-4H3
InChIKey	InChI	1.06	IWENWSLJIVZDTH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3
SMILES	CACTVS	3.385	COc1ccc(OC)c(c1)c2ccc(cn2)c3cn(CCc4ccc(cc4)C(=O)N(C)C)nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)c1ccc(cc1)CCn2cc(nn2)c3ccc(nc3)c4cc(ccc4OC)OC

220472

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