KRS

cladosporin

Created:	2014-02-08
Last modified:	2020-06-05

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9 entries where KRS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	3
Bond Count	43
Aromatic Bond Count	6

2D diagram of KRS

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Chemical Component Summary
Name	cladosporin
Synonyms	(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Systematic Name (OpenEye OEToolkits)	(3R)-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula	C₁₆ H₂₀ O₅
Molecular Weight	292.327
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3OC(CC1OC(CCC1)C)Cc2cc(O)cc(O)c23
SMILES	CACTVS	3.385	C[CH]1CCC[CH](C[CH]2Cc3cc(O)cc(O)c3C(=O)O2)O1
SMILES	OpenEye OEToolkits	1.9.2	CC1CCCC(O1)CC2Cc3cc(cc(c3C(=O)O2)O)O
Canonical SMILES	CACTVS	3.385	C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
Canonical SMILES	OpenEye OEToolkits	1.9.2	C[C@H]1CCC[C@@H](O1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
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

Related Resource References

Resource Name	Reference
PubChem	13990016
ChEMBL	CHEMBL448685
CCDC/CSD	XIMCON, XIMCON01, IFODOZ, CETQOH
COD	1553258, 4027277

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.