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Summary Geometry Related PDB entries

R7L

Summary

Name:	2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
Formula:	C20 H20 N4 O6 S
Formal charge:	0
Formula weight:	444.461 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-dimethoxy-N-{4-methoxy-6-[(1H-pyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl}benzene-1-sulfonamide
OpenEye OEToolkits	2.0.7	2,6-dimethoxy-~{N}-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cccc(OC)c1S(=O)(=O)Nc1noc2cc(cc(OC)c21)Cn1cccn1
InChI	InChI	1.06	InChI=1S/C20H20N4O6S/c1-27-14-6-4-7-15(28-2)19(14)31(25,26)23-20-18-16(29-3)10-13(11-17(18)30-22-20)12-24-9-5-8-21-24/h4-11H,12H2,1-3H3,(H,22,23)
InChIKey	InChI	1.06	VNSQFPFWUAZOTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)c4c(OC)cccc4OC)c13
SMILES	CACTVS	3.385	COc1cc(Cn2cccn2)cc3onc(N[S](=O)(=O)c4c(OC)cccc4OC)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4cccn4)on2)OC
SMILES	OpenEye OEToolkits	2.0.7	COc1cccc(c1S(=O)(=O)Nc2c3c(cc(cc3OC)Cn4cccn4)on2)OC

227111

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