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Summary Geometry Related PDB entries

KRS

Summary

Name:	cladosporin
Synonyms:	(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O5
Formal charge:	0
Formula weight:	292.327 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-6,8-dihydroxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one
OpenEye OEToolkits	1.9.2	(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23
InChI	InChI	1.03	InChI=1S/C16H20O5/c1-9-3-2-4-12(20-9)8-13-6-10-5-11(17)7-14(18)15(10)16(19)21-13/h5,7,9,12-13,17-18H,2-4,6,8H2,1H3/t9-,12+,13+/m0/s1
InChIKey	InChI	1.03	WOMKDMUZNBFXKG-ZWKOPEQDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
SMILES	OpenEye OEToolkits	1.9.2	CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O

221051

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