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Summary Geometry Related PDB entries

M4M

Summary

Name:	1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
Synonyms:	1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid
Formula:	C20 H15 N3 O7 S2
Formal charge:	0
Formula weight:	473.479 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
OpenEye OEToolkits	1.7.2	1-azanyl-9,10-bis(oxidanylidene)-4-[(4-sulfamoylphenyl)amino]anthracene-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(N)c1ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N
InChI	InChI	1.03	InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-5-7-11(8-6-10)31(22,26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30)
InChIKey	InChI	1.03	RRARWTAYDLOASH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O
SMILES	CACTVS	3.370	Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)N

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PDB entries from 2024-07-17

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