Chemical Components in the PDB

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R0S : Summary

Code

R0S

One-letter code

X

Molecule name

4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(5-chloro-2-{[1-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-3H-imidazo[4,5-c]pyridin-3-yl]methyl}-1H-indol-1-yl)butanenitrile
OpenEye OEToolkits 2.0.7 4-[5-chloranyl-2-[[1-(3,4-dimethoxyphenyl)-2-oxidanylidene-imidazo[4,5-c]pyridin-3-yl]methyl]indol-1-yl]butanenitrile

Formula

C27 H24 Cl N5 O3

Formal charge

0

Molecular weight

501.964 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc5c(ccc(N4C(N(Cc2cc1c(ccc(Cl)c1)n2CCCC#N)c3cnccc34)=O)c5)OC
SMILES CACTVS 3.385 COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5cc(ccc5n4CCCC#N)Cl
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)N2C(=O)N(Cc3cc4cc(Cl)ccc4n3CCCC#N)c5cnccc25
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1OC)N2c3ccncc3N(C2=O)Cc4cc5cc(ccc5n4CCCC#N)Cl

IUPAC InChI

InChI=1S/C27H24ClN5O3/c1-35-25-8-6-20(15-26(25)36-2)33-23-9-11-30-16-24(23)32(27(33)34)17-21-14-18-13-19(28)5-7-22(18)31(21)12-4-3-10-29/h5-9,11,13-16H,3-4,12,17H2,1-2H3

IUPAC InChI key

BVLCQPKSGBJPGE-UHFFFAOYSA-N
R0S

wwPDB Information

Atom count

60 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-21

Last modified at

2020-05-22

Status

Released

Obsoleted

Not Assigned