PRD_900015

alpha-cyclodextrin

Created:	2020-05-08
Last modified:	2020-07-29

PRD_900015 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2XFY.

Find Related PDB Entries
21 entries where PRD_900015 is present

Chemical Details
Formal Charge	0
Atom Count	126
Chiral Atom Count	30
Bond Count	132
Aromatic Bond Count	0

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Chemical Component Summary
Name	alpha-cyclodextrin
Systematic Name (OpenEye OEToolkits)	n/a
Formula	C₃₆ H₆₀ O₃₀
Molecular Weight	972.844
Type	SACCHARIDE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C45OC7C(C(C(OC1C(C(C(OC1CO)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC6C(C(C(OC(C(C4O)O)C(O5)CO)OC6CO)O)O)O)O)O)O)O)O)OC7CO)O)O
SMILES	CACTVS	3.385	OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH ]6[CH](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]1[CH](O)[CH]2O
SMILES	OpenEye OEToolkits	2.0.7	C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O
Canonical SMILES	CACTVS	3.385	OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H] (O)[C@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@ H]2O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C @@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)C O)CO)CO)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47) 66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6 H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36- /m1/s1
InChIKey	InChI	1.03	HFHDHCJBZVLPGP-RWMJIURBSA-N

Drug Info: DrugBank

DrugBank ID	DB01909
Name	Alpha-Cyclodextrin (Cyclohexa-Amylose)
Groups	experimental
Synonyms	Alpha-Cyclodextrin (Cyclohexa-Amylose)
CAS number	10016-20-3

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Cyclomaltodextrin glucanotransferase	MFQMAKRAFLSTTLTLGLLAGSALPFLPASAVYADPDTAVTNKQSFSTDV...	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