0X8 Ligand Summary Page - RCSB PDB

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246,715Structures from the PDB archive 1,068,577Computed Structure Models (CSM)

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Data API 0X8

(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid

Created:	2021-06-17
Last modified:	2021-10-20

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1 entries where 0X8 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	12

Toggle HydrogenToggle Labels

Chemical Component Summary
Name	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Systematic Name (OpenEye OEToolkits)	(~{E})-4-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-9-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-5-yl]oxybut-2-enoic acid
Formula	C28 H28 O8
Molecular Weight	492.517
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OCC=CC(O)=O)c3C(=O)c2c1CC=C(C)C
SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OCC=CC(=O)O)C=CC(O4)(C)C)C
Canonical SMILES	CACTVS	3.385	COc1c(O)cc2Oc3cc4OC(C)(C)C=Cc4c(OC\C=C\C(O)=O)c3C(=O)c2c1CC=C(C)C
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=CCc1c2c(cc(c1OC)O)Oc3cc4c(c(c3C2=O)OC/C=C/C(=O)O)C=CC(O4)(C)C)C
InChI	InChI	1.03	InChI=1S/C28H28O8/c1-15(2)8-9-17-23-20(13-18(29)26(17)33-5)35-21-14-19-16(10-11-28(3,4)36-19)27(24(21)25(23)32)34-12-6-7-22(30)31/h6-8,10-11,13-14,29H,9,12H2,1-5H3,(H,30,31)/b7-6+
InChIKey	InChI	1.03	MNXWRBYYPDGMTA-VOTSOKGWSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4855047
PubChem	156619936
ChEMBL	CHEMBL4855047

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