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Summary Geometry Related PDB entries

I7V

Summary

Name:	(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
Formula:	C20 H17 N O8 S
Formal charge:	0
Formula weight:	431.416 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-1-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O
InChI	InChI	1.03	InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1
InChIKey	InChI	1.03	COKUEECTCYPUSI-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@@H]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES	CACTVS	3.385	OC(=O)[CH]1CCCN(C1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCC[C@H](C4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)c3cc(c(c(c3C2=O)O)O)S(=O)(=O)N4CCCC(C4)C(=O)O

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