Chemical Components in the PDB

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1BI : Summary

Code

1BI

One-letter code

X

Molecule name

3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-2-(furan-3-yl)-1-[2-(morpholin-4-yl)-2-oxoethyl]-N-(phenylsulfonyl)-1H-indole-6-carboxamide
OpenEye OEToolkits 1.7.6 3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-N-(phenylsulfonyl)indole-6-carboxamide

Formula

C31 H33 N3 O6 S

Formal charge

0

Molecular weight

575.675 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCOCC1)Cn5c3cc(C(=O)NS(=O)(=O)c2ccccc2)ccc3c(c5c4ccoc4)C6CCCCC6
SMILES CACTVS 3.370 O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6
Canonical SMILES CACTVS 3.370 O=C(Cn1c2cc(ccc2c(C3CCCCC3)c1c4cocc4)C(=O)N[S](=O)(=O)c5ccccc5)N6CCOCC6
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)S(=O)(=O)NC(=O)c2ccc3c(c2)n(c(c3C4CCCCC4)c5ccoc5)CC(=O)N6CCOCC6

IUPAC InChI

InChI=1S/C31H33N3O6S/c35-28(33-14-17-39-18-15-33)20-34-27-19-23(31(36)32-41(37,38)25-9-5-2-6-10-25)11-12-26(27)29(22-7-3-1-4-8-22)30(34)24-13-16-40-21-24/h2,5-6,9-13,16,19,21-22H,1,3-4,7-8,14-15,17-18,20H2,(H,32,36)

IUPAC InChI key

GQYVRIAVVLRHPU-UHFFFAOYSA-N
1BI

wwPDB Information

Atom count

74 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-21

Last modified at

2013-02-15

Status

Released

Obsoleted

Not Assigned