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Summary Geometry Related PDB entries

8E9

Summary

Name:	1-AMINO-4-(3-METHYLPHENYL)AMINO-9,10-DIOXO-9,10-DIHYDROANTHRACENE-2-SULFONATE
Formula:	C21 H16 N2 O5 S
Formal charge:	0
Formula weight:	408.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-amino-4-[(3-methylphenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
OpenEye OEToolkits	1.7.6	1-azanyl-4-[(3-methylphenyl)amino]-9,10-bis(oxidanylidene)anthracene-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4cc(ccc4)C
InChI	InChI	1.03	InChI=1S/C21H16N2O5S/c1-11-5-4-6-12(9-11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)13-7-2-3-8-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)
InChIKey	InChI	1.03	AYMOWRNYHLSUHI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S](O)(=O)=O)c1
SMILES	CACTVS	3.385	Cc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)[S](O)(=O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)S(=O)(=O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)Nc2cc(c(c3c2C(=O)c4ccccc4C3=O)N)S(=O)(=O)O

219140

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