GOI

2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside

Created:	2011-10-20
Last modified:	2011-10-20

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1 entries where GOI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	77
Chiral Atom Count	5
Bond Count	81
Aromatic Bond Count	12

2D diagram of GOI

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Chemical Component Summary
Name	2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
Systematic Name (OpenEye OEToolkits)	(2R,3R,4S,5S,6R)-2-[2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Formula	C₂₉ H₃₉ N₃ O₆
Molecular Weight	525.636
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(CCN4CCN(CCCN3c1ccccc1C=Cc2ccccc23)CC4)C5OC(C(O)C(O)C5O)CO
SMILES	CACTVS	3.370	OC[CH]1O[CH](OCCN2CCN(CCCN3c4ccccc4C=Cc5ccccc35)CC2)[CH](O)[CH](O)[CH]1O
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CCN(CC4)CCOC5C(C(C(C(O5)CO)O)O)O
Canonical SMILES	CACTVS	3.370	OC[C@H]1O[C@@H](OCCN2CCN(CCCN3c4ccccc4C=Cc5ccccc35)CC2)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)C=Cc3ccccc3N2CCCN4CCN(CC4)CCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI	InChI	1.03	InChI=1S/C29H39N3O6/c33-20-25-26(34)27(35)28(36)29(38-25)37-19-18-31-16-14-30(15-17-31)12-5-13-32-23-8-3-1-6-21(23)10-11-22-7-2-4-9-24(22)32/h1-4,6-11,25-29,33-36H,5,12-20H2/t25-,26-,27+,28-,29-/m1/s1
InChIKey	InChI	1.03	GVUGRCGKZRTSLY-XYPQWYOHSA-N

Related Resource References

Resource Name	Reference
PubChem	137349443

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.