GKP

(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid

Created:	2018-05-24
Last modified:	2018-10-03

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2 entries where GKP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	52
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of GKP

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Chemical Component Summary
Name	(2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid
Systematic Name (OpenEye OEToolkits)	(2~{R},3~{R})-2,3-bis[[(~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxy]butanedioic acid
Formula	C₂₂ H₁₈ O₁₂
Molecular Weight	474.371
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O
SMILES	CACTVS	3.385	OC(=O)[CH](OC(=O)C=Cc1ccc(O)c(O)c1)[CH](OC(=O)C=Cc2ccc(O)c(O)c2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	c1cc(c(cc1C=CC(=O)OC(C(C(=O)O)OC(=O)C=Cc2ccc(c(c2)O)O)C(=O)O)O)O
Canonical SMILES	CACTVS	3.385	OC(=O)[C@H](OC(=O)\C=C\c1ccc(O)c(O)c1)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1c(cc(c(c1)O)O)/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c2cc(c(cc2)O)O)C(=O)O
InChI	InChI	1.03	InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1
InChIKey	InChI	1.03	YDDGKXBLOXEEMN-IABMMNSOSA-N

Related Resource References

Resource Name	Reference
PubChem	5281764
ChEMBL	CHEMBL282731
ChEBI	CHEBI:3594

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.