S3P

SHIKIMATE-3-PHOSPHATE

Created:	2000-11-16
Last modified:	2011-06-04

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33 entries where S3P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	27
Chiral Atom Count	3
Bond Count	27
Aromatic Bond Count	0

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Chemical Component Summary
Name	SHIKIMATE-3-PHOSPHATE
Systematic Name (OpenEye OEToolkits)	(3R,4S,5R)-4,5-dihydroxy-3-phosphonooxy-cyclohexene-1-carboxylic acid
Formula	C₇ H₁₁ O₈ P
Molecular Weight	254.131
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O)C1
SMILES	CACTVS	3.341	O[CH]1CC(=C[CH](O[P](O)(O)=O)[CH]1O)C(O)=O
SMILES	OpenEye OEToolkits	1.5.0	C1C(C(C(C=C1C(=O)O)OP(=O)(O)O)O)O
Canonical SMILES	CACTVS	3.341	O[C@@H]1CC(=C[C@@H](O[P](O)(O)=O)[C@H]1O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OP(=O)(O)O)O)O
InChI	InChI	1.03	InChI=1S/C7H11O8P/c8-4-1-3(7(10)11)2-5(6(4)9)15-16(12,13)14/h2,4-6,8-9H,1H2,(H,10,11)(H2,12,13,14)/t4-,5-,6+/m1/s1
InChIKey	InChI	1.03	QYOJSKGCWNAKGW-PBXRRBTRSA-N

Drug Info: DrugBank

DrugBank ID	DB04328
Name	Shikimate-3-Phosphate
Groups	experimental
Synonyms	Shikimate-3-Phosphate
Categories	Acids, Carbocyclic Cyclohexanecarboxylic Acids Cyclohexanes Cyclohexenes Cycloparaffins Hydroxy Acids

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-phosphoshikimate 1-carboxyvinyltransferase	MESLTLQPIARVDGTINLPGSKSVSNRALLLAALAHGKTVLTNLLDSDDV...	unknown
3-phosphoshikimate 1-carboxyvinyltransferase	MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLS...	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