Chemical Components in the PDB

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3II : Summary

Code

3II

One-letter code

X

Molecule name

N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

Systematic names

ProgramVersionName
ACDLabs 11.02 N-[2-(2,4-dichlorophenyl)ethyl]-2-{8-[(2,4-dimethoxyphenyl)carbonyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide
OpenEye OEToolkits 1.6.1 N-[2-(2,4-dichlorophenyl)ethyl]-2-[8-(2,4-dimethoxyphenyl)carbonyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]ethanamide

Formula

C32 H34 Cl2 N4 O5

Formal charge

0

Molecular weight

625.542 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc1ccc(c(Cl)c1)CCNC(=O)CN3C(=O)C5(N(c2ccccc2)C3)CCN(C(=O)c4ccc(OC)cc4OC)CC5
SMILES CACTVS 3.352 COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1
SMILES OpenEye OEToolkits 1.7.0 COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl
Canonical SMILES CACTVS 3.352 COc1ccc(C(=O)N2CCC3(CC2)N(CN(CC(=O)NCCc4ccc(Cl)cc4Cl)C3=O)c5ccccc5)c(OC)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 COc1ccc(c(c1)OC)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCCc5ccc(cc5Cl)Cl

IUPAC InChI

InChI=1S/C32H34Cl2N4O5/c1-42-25-10-11-26(28(19-25)43-2)30(40)36-16-13-32(14-17-36)31(41)37(21-38(32)24-6-4-3-5-7-24)20-29(39)35-15-12-22-8-9-23(33)18-27(22)34/h3-11,18-19H,12-17,20-21H2,1-2H3,(H,35,39)

IUPAC InChI key

TWOVSEVREOPZGM-UHFFFAOYSA-N
3II

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned