Chemical Components in the PDB

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96S : Summary

Code

96S

One-letter code

X

Molecule name

1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one
OpenEye OEToolkits 2.0.6 1-[(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloranyl-4-methoxy-phenyl)methyl]-3-ethyl-imidazol-2-one

Formula

C20 H19 Cl2 N5 O2

Formal charge

0

Molecular weight

432.303 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC
SMILES CACTVS 3.385 CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl
SMILES OpenEye OEToolkits 2.0.6 CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC
Canonical SMILES CACTVS 3.385 CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC

IUPAC InChI

InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)

IUPAC InChI key

RDYREYRDYHMQKI-UHFFFAOYSA-N
96S

wwPDB Information

Atom count

48 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-04

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned