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Summary Geometry Related PDB entries

I9C

Summary

Name:	methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
Formula:	C17 H13 N O7 S
Formal charge:	0
Formula weight:	375.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate
OpenEye OEToolkits	2.0.7	methyl 2-[[3-oxidanyl-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O
InChI	InChI	1.03	InChI=1S/C17H13NO7S/c1-25-15(20)8-18-26(23,24)14-7-12-11(6-13(14)19)16(21)9-4-2-3-5-10(9)17(12)22/h2-7,18-19H,8H2,1H3
InChIKey	InChI	1.03	ICZKTIFKJAHTGW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
SMILES	CACTVS	3.385	COC(=O)CN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c3ccccc3C2=O
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c3ccccc3C2=O

222415

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