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Summary Geometry Related PDB entries

598

Summary

Name:	6-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}-3-(CARBOXYMETHOXY)THIENO[3,2-B][1]BENZOTHIOPHENE-2-CARBOXYLIC ACID
Formula:	C25 H24 N2 O7 S3
Formal charge:	0
Formula weight:	560.662 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	6-{[1-(benzylsulfonyl)piperidin-4-yl]amino}-3-(carboxymethoxy)thieno[3,2-b][1]benzothiophene-2-carboxylic acid
OpenEye OEToolkits	1.5.0	3-(carboxymethyloxy)-6-[[1-(phenylmethylsulfonyl)piperidin-4-yl]amino]thieno[4,5-b][1]benzothiole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(N4CCC(Nc1cc2sc3c(OCC(=O)O)c(sc3c2cc1)C(=O)O)CC4)Cc5ccccc5
SMILES_CANONICAL	CACTVS	3.341	OC(=O)COc1c(sc2c1sc3cc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)ccc23)C(O)=O
SMILES	CACTVS	3.341	OC(=O)COc1c(sc2c1sc3cc(NC4CCN(CC4)[S](=O)(=O)Cc5ccccc5)ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3ccc4c(c3)sc5c4sc(c5OCC(=O)O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CS(=O)(=O)N2CCC(CC2)Nc3ccc4c(c3)sc5c4sc(c5OCC(=O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)
InChIKey	InChI	1.03	UEELPALQXUYKFT-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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