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Summary Geometry Related PDB entries

I9Q

Summary

Name:	N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
Formula:	C17 H13 N O8 S
Formal charge:	0
Formula weight:	391.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine
OpenEye OEToolkits	2.0.7	3-[[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
InChI	InChI	1.03	InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20)
InChIKey	InChI	1.03	TVGDFUTTWNAYMD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES	CACTVS	3.385	OC(=O)CCN[S](=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)NCCC(=O)O

222415

數據於2024-07-10公開中

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