Chemical Components in the PDB

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3UJ : Summary

Code

3UJ

One-letter code

X

Molecule name

5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-cyano-2'-{4-[2-(3-methyl-1H-indol-1-yl)ethyl]piperazin-1-yl}-N-[3-(pyrrolidin-1-yl)propyl]biphenyl-3-carboxamide
OpenEye OEToolkits 1.9.2 3-cyano-5-[2-[4-[2-(3-methylindol-1-yl)ethyl]piperazin-1-yl]phenyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide

Formula

C36 H42 N6 O

Formal charge

0

Molecular weight

574.758 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N#Cc2cc(cc(C(=O)NCCCN1CCCC1)c2)c6ccccc6N5CCN(CCn4c3ccccc3c(c4)C)CC5
SMILES CACTVS 3.385 Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
SMILES OpenEye OEToolkits 1.9.2 Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N
Canonical SMILES CACTVS 3.385 Cc1cn(CCN2CCN(CC2)c3ccccc3c4cc(cc(c4)C(=O)NCCCN5CCCC5)C#N)c6ccccc16
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1cn(c2c1cccc2)CCN3CCN(CC3)c4ccccc4c5cc(cc(c5)C(=O)NCCCN6CCCC6)C#N

IUPAC InChI

InChI=1S/C36H42N6O/c1-28-27-42(34-11-4-2-9-32(28)34)22-19-40-17-20-41(21-18-40)35-12-5-3-10-33(35)30-23-29(26-37)24-31(25-30)36(43)38-13-8-16-39-14-6-7-15-39/h2-5,9-12,23-25,27H,6-8,13-22H2,1H3,(H,38,43)

IUPAC InChI key

PNYRDVBFYVDJJI-UHFFFAOYSA-N
3UJ

wwPDB Information

Atom count

85 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-11-04

Last modified at

2015-04-03

Status

Released

Obsoleted

Not Assigned