Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BBI : Summary

Code

BBI

One-letter code

X

Molecule name

(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 (2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone
OpenEye OEToolkits 1.7.6 (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-bis(iodanyl)phenyl]methanone

Formula

C25 H29 I2 N O3

Formal charge

0

Molecular weight

645.312 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Ic1cc(cc(I)c1OCCN(CC)CC)C(=O)c2c3ccccc3oc2CCCC
SMILES CACTVS 3.385 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3
SMILES OpenEye OEToolkits 1.7.6 CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
Canonical SMILES CACTVS 3.385 CCCCc1oc2ccccc2c1C(=O)c3cc(I)c(OCCN(CC)CC)c(I)c3
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

IUPAC InChI

InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

IUPAC InChI key

IYIKLHRQXLHMJQ-UHFFFAOYSA-N
BBI

wwPDB Information

Atom count

60 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-17

Last modified at

2015-04-17

Status

Released

Obsoleted

Not Assigned