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DLJ : Summary

Code

DLJ

One-letter code

X

Molecule name

2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(S)-(2-chlorophenyl){2-[(2R)-1-methylpyrrolidin-2-yl]ethoxy}methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
OpenEye OEToolkits 2.0.6 2-[(~{S})-(2-chlorophenyl)-[2-[(2~{R})-1-methylpyrrolidin-2-yl]ethoxy]methyl]-1~{H}-pyrrolo[3,2-b]pyridine-7-carboxylic acid

Formula

C22 H24 Cl N3 O3

Formal charge

0

Molecular weight

413.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(OC(c1c(cccc1)Cl)c2cc3c(n2)c(C(=O)O)ccn3)CC4CCCN4C
SMILES CACTVS 3.385 CN1CCC[CH]1CCO[CH](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O
Canonical SMILES CACTVS 3.385 CN1CCC[C@@H]1CCO[C@H](c2[nH]c3c(c2)nccc3C(O)=O)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC[C@@H]1CCO[C@@H](c2ccccc2Cl)c3cc4c([nH]3)c(ccn4)C(=O)O

IUPAC InChI

InChI=1S/C22H24ClN3O3/c1-26-11-4-5-14(26)9-12-29-21(15-6-2-3-7-17(15)23)19-13-18-20(25-19)16(22(27)28)8-10-24-18/h2-3,6-8,10,13-14,21,25H,4-5,9,11-12H2,1H3,(H,27,28)/t14-,21+/m1/s1

IUPAC InChI key

FLCRYTPTFPDXRU-SZNDQCEHSA-N
DLJ

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-31

Last modified at

2018-03-23

Status

Released

Obsoleted

Not Assigned