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Summary Geometry Related PDB entries

AKV

Summary

Name:	{3-[(1R,3S)-1,3-DIHYDROXYPENTYL]-4,5,9,10-TETRAHYDROXY-2-ANTHRYL}ACETATE
Synonyms:	DERIVATIVE OF AKLANONIC ACID METHYL ESTER (AAME)
Formula:	C22 H22 O8
Formal charge:	0
Formula weight:	414.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	methyl {3-[(1R,3S)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl}acetate
OpenEye OEToolkits	1.5.0	methyl 2-[3-[(1R)-1,3-dihydroxypentyl]-4,5-dihydroxy-9,10-dioxo-anthracen-2-yl]ethanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2c1cccc(O)c1C(=O)c3c2cc(c(c3O)C(O)CC(O)CC)CC(=O)OC
SMILES_CANONICAL	CACTVS	3.341	CC[C@H](O)C[C@@H](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
SMILES	CACTVS	3.341	CC[CH](O)C[CH](O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(=O)OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCC(C[C@H](c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O
SMILES	OpenEye OEToolkits	1.5.0	CCC(CC(c1c(cc2c(c1O)C(=O)c3c(cccc3O)C2=O)CC(=O)OC)O)O
InChI	InChI	1.03	InChI=1S/C22H22O8/c1-3-11(23)9-15(25)17-10(8-16(26)30-2)7-13-19(21(17)28)22(29)18-12(20(13)27)5-4-6-14(18)24/h4-7,11,15,23-25,28H,3,8-9H2,1-2H3/t11-,15+/m0/s1
InChIKey	InChI	1.03	SIHNJMGWRHPFAZ-XHDPSFHLSA-N

223532

PDB entries from 2024-08-07

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