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Summary Geometry Related PDB entries

AW6

Summary

Name:	4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
Formula:	C20 H12 Cl N O6 S
Formal charge:	0
Formula weight:	429.83 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	~{N}-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]-4-chloranyl-benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(S(=O)(=O)c1ccc(cc1)Cl)c4cc3C(c2ccccc2C(c3c(c4O)O)=O)=O
InChI	InChI	1.03	InChI=1S/C20H12ClNO6S/c21-10-5-7-11(8-6-10)29(27,28)22-15-9-14-16(20(26)19(15)25)18(24)13-4-2-1-3-12(13)17(14)23/h1-9,22,25-26H
InChIKey	InChI	1.03	MWTMFTAKBRZAHX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
SMILES	CACTVS	3.385	Oc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1N[S](=O)(=O)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)NS(=O)(=O)c4ccc(cc4)Cl

218500

건을2024-04-17부터공개중

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