GPR

(9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE

Created:	1999-07-08
Last modified:	2011-06-04

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5 entries where GPR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	4
Bond Count	64
Aromatic Bond Count	13

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Chemical Component Summary
Name	(9R,10R)-9-(S-GLUTATHIONYL)-10-HYDROXY-9,10-DIHYDROPHENANTHRENE
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[(9R,10R)-10-hydroxy-9,10-dihydrophenanthren-9-yl]sulfanyl]-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid
Formula	C₂₄ H₂₇ N₃ O₇ S
Molecular Weight	501.552
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc2)C3O
SMILES	CACTVS	3.341	N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.341	N[C@@H](CCC(=O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)-c3ccccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C24H27N3O7S/c25-17(24(33)34)9-10-19(28)27-18(23(32)26-11-20(29)30)12-35-22-16-8-4-2-6-14(16)13-5-1-3-7-15(13)21(22)31/h1-8,17-18,21-22,31H,9-12,25H2,(H,26,32)(H,27,28)(H,29,30)(H,33,34)/t17-,18-,21+,22+/m0/s1
InChIKey	InChI	1.03	JNNIZILNBMPOAC-MOXQZVSFSA-N

Drug Info: DrugBank

DrugBank ID	DB01834
Name	(9R,10R)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene
Groups	experimental
Synonyms	(9R,10R)-9-(S-glutathionyl)-10-hydroxy-9,10-dihydrophenanthrene

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Glutathione S-transferase P	MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLY...	unknown
Glutathione S-transferase Mu 1	MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEK...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682