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Summary Geometry Related PDB entries

E8S

Summary

Name:	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
Formula:	C22 H22 N2 O7 S2
Formal charge:	0
Formula weight:	490.549 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
OpenEye OEToolkits	2.0.6	(2~{R})-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxyphenyl)sulfonyl-amino]-~{N}-oxidanyl-3-thiophen-2-yl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)Cc4ccc3OCOc3c4)=O
InChI	InChI	1.03	InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
InChIKey	InChI	1.03	PGEHBYYTLWHQOM-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)N(Cc2ccc3OCOc3c2)[C@H](Cc4sccc4)C(=O)NO
SMILES	CACTVS	3.385	COc1ccc(cc1)[S](=O)(=O)N(Cc2ccc3OCOc3c2)[CH](Cc4sccc4)C(=O)NO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc4cccs4)C(=O)NO
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)S(=O)(=O)N(Cc2ccc3c(c2)OCO3)C(Cc4cccs4)C(=O)NO

222415

數據於2024-07-10公開中

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