ACI

6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL

Created:	1999-07-08
Last modified:	2012-12-21

Find Related PDB Entry
15 entries where ACI is covalently linked to polymer or other heterogen groups

Help Find related ligands:
Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Help

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	4
Bond Count	25
Aromatic Bond Count	0

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL
Systematic Name (OpenEye OEToolkits)	(1S,2S,3R,6S)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol
Formula	C₇ H₁₃ N O₄
Molecular Weight	175.182
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1C(N)C=C(C(O)C1O)CO
SMILES	CACTVS	3.370	N[CH]1C=C(CO)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.6	C1=C(C(C(C(C1N)O)O)O)CO
Canonical SMILES	CACTVS	3.370	N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.6	C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
InChI	InChI	1.03	InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1
InChIKey	InChI	1.03	XPHOBMULWMGEBA-VZFHVOOUSA-N

Drug Info: DrugBank

DrugBank ID	DB02120
Name	6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol
Groups	experimental
Synonyms	6-Amino-4-Hydroxymethyl-Cyclohex-4-Ene-1,2,3-Triol
CAS number	38231-86-6

Drug Targets

Name	Target Sequence	Pharmacological Action
Cyclomaltodextrin glucanotransferase	MKRFMKLTAVWTLWLSLTLGLLSPVHAAPDTSVSNKQNFSTDVIYQIFTD...	unknown
Cyclomaltodextrin glucanotransferase	MFQMAKRAFLSTTLTLGLLAGSALPFLPASAVYADPDTAVTNKQSFSTDV...	unknown
Glucan 1,4-alpha-maltohexaosidase	MKMRTGKKGFLSILLAFLLVITSIPFTLVDVEAHHNGTNGTMMQYFEWYL...	unknown
Alpha-amylase	MFAKRFKTSLLPLFAGFLLLFHLVLAGPAAASAETANKSNELTAPSIKSG...	unknown
Neopullulanase 1	MIKLLKPMSLSILLVFILSFSFPFPTAKAAANDNNVEWNGLFHDQGPLFD...	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