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Summary Geometry Related PDB entries

RLY

Summary

Name:	N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
Formula:	C23 H30 N2 O5 S
Formal charge:	0
Formula weight:	446.56 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N-diethyl-3',4'-dimethoxy-6-[(3S)-1-methyl-5-oxopyrrolidin-3-yl][1,1'-biphenyl]-3-sulfonamide
OpenEye OEToolkits	2.0.7	3-(3,4-dimethoxyphenyl)-~{N},~{N}-diethyl-4-[(3~{S})-1-methyl-5-oxidanylidene-pyrrolidin-3-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(ccc(C1CN(C)C(C1)=O)c(c2cc(c(cc2)OC)OC)c3)S(N(CC)CC)(=O)=O
InChI	InChI	1.03	InChI=1S/C23H30N2O5S/c1-6-25(7-2)31(27,28)18-9-10-19(17-13-23(26)24(3)15-17)20(14-18)16-8-11-21(29-4)22(12-16)30-5/h8-12,14,17H,6-7,13,15H2,1-5H3/t17-/m1/s1
InChIKey	InChI	1.03	CZOWHOAXNNGART-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)[S](=O)(=O)c1ccc([C@H]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
SMILES	CACTVS	3.385	CCN(CC)[S](=O)(=O)c1ccc([CH]2CN(C)C(=O)C2)c(c1)c3ccc(OC)c(OC)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)[C@@H]3CC(=O)N(C3)C
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)S(=O)(=O)c1ccc(c(c1)c2ccc(c(c2)OC)OC)C3CC(=O)N(C3)C

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