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Summary Geometry Related PDB entries

96F

Summary

Name:	1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
Formula:	C22 H20 O7
Formal charge:	0
Formula weight:	396.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,8-dihydroxy-2-[(4R)-4-hydroxy-4-methyl-3-oxohexanoyl]-3-methylanthracene-9,10-dione
OpenEye OEToolkits	2.0.6	3-methyl-2-[(4~{R})-4-methyl-4-oxidanyl-3-oxidanylidene-hexanoyl]-1,8-bis(oxidanyl)anthracene-9,10-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(O)(C(CC(c3c(cc2C(=O)c1cccc(c1C(c2c3O)=O)O)C)=O)=O)C
InChI	InChI	1.03	InChI=1S/C22H20O7/c1-4-22(3,29)15(25)9-14(24)16-10(2)8-12-18(20(16)27)21(28)17-11(19(12)26)6-5-7-13(17)23/h5-8,23,27,29H,4,9H2,1-3H3/t22-/m1/s1
InChIKey	InChI	1.03	GKTUDYUEHORVMC-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC[C@@](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES	CACTVS	3.385	CC[C](C)(O)C(=O)CC(=O)c1c(C)cc2C(=O)c3cccc(O)c3C(=O)c2c1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC[C@](C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(C)(C(=O)CC(=O)c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)C)O

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