Chemical Components in the PDB

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H6S : Summary

Code

H6S

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H23 Cl N2 O3 S

Formal charge

0

Molecular weight

430.948 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(ccccc1C(OCCC2CCCN2C)c3sc4c(c3)nccc4C(=O)O)Cl
SMILES CACTVS 3.385 CN1CCC[CH]1CCO[CH](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
SMILES OpenEye OEToolkits 2.0.6 CN1CCCC1CCOC(c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O
Canonical SMILES CACTVS 3.385 CN1CCC[C@H]1CCO[C@@H](c2sc3c(c2)nccc3C(O)=O)c4ccccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 CN1CCC[C@H]1CCO[C@H](c2ccccc2Cl)c3cc4c(s3)c(ccn4)C(=O)O

IUPAC InChI

InChI=1S/C22H23ClN2O3S/c1-25-11-4-5-14(25)9-12-28-20(15-6-2-3-7-17(15)23)19-13-18-21(29-19)16(22(26)27)8-10-24-18/h2-3,6-8,10,13-14,20H,4-5,9,11-12H2,1H3,(H,26,27)/t14-,20+/m0/s1

IUPAC InChI key

CKHGFLIUOABPPV-VBKZILBWSA-N
H6S

wwPDB Information

Atom count

52 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-11

Last modified at

2018-11-16

Status

Released

Obsoleted

Not Assigned