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Summary Geometry Related PDB entries

K67

Summary

Name:	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
Formula:	C29 H30 N2 O7 S2
Formal charge:	0
Formula weight:	582.688 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N,N'-[2-(2-oxopropyl)naphthalene-1,4-diyl]bis(4-ethoxybenzenesulfonamide)
OpenEye OEToolkits	1.9.2	4-ethoxy-N-[4-[(4-ethoxyphenyl)sulfonylamino]-3-(2-oxidanylidenepropyl)naphthalen-1-yl]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(Nc2c1ccccc1c(cc2CC(C)=O)NS(=O)(=O)c3ccc(cc3)OCC)c4ccc(cc4)OCC
InChI	InChI	1.03	InChI=1S/C29H30N2O7S2/c1-4-37-22-10-14-24(15-11-22)39(33,34)30-28-19-21(18-20(3)32)29(27-9-7-6-8-26(27)28)31-40(35,36)25-16-12-23(13-17-25)38-5-2/h6-17,19,30-31H,4-5,18H2,1-3H3
InChIKey	InChI	1.03	VUIVGOOWLHGDPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
SMILES	CACTVS	3.385	CCOc1ccc(cc1)[S](=O)(=O)Nc2cc(CC(C)=O)c(N[S](=O)(=O)c3ccc(OCC)cc3)c4ccccc24
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C
SMILES	OpenEye OEToolkits	1.9.2	CCOc1ccc(cc1)S(=O)(=O)Nc2cc(c(c3c2cccc3)NS(=O)(=O)c4ccc(cc4)OCC)CC(=O)C

223532

PDB entries from 2024-08-07

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