Chemical Components in the PDB

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GOI : Summary

Code

GOI

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.2 (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

Formal charge

0

Molecular weight

525.636 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

GVUGRCGKZRTSLY-XYPQWYOHSA-N
GOI

wwPDB Information

Atom count

77 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-20

Last modified at

2012-06-29

Status

Released

Obsoleted

Not Assigned