Chemical Components in the PDB

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NXV : Summary

Code

NXV

One-letter code

X

Molecule name

2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3,4-dichlorobenzyl)sulfanyl]-4-(4-hydroxybut-1-yn-1-yl)benzoic acid
OpenEye OEToolkits 1.7.0 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-hydroxybut-1-ynyl)benzoic acid

Formula

C18 H14 Cl2 O3 S

Formal charge

0

Molecular weight

381.273 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1Cl)CSc2cc(C#CCCO)ccc2C(=O)O
SMILES CACTVS 3.370 OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1
SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl
Canonical SMILES CACTVS 3.370 OCCC#Cc1ccc(C(O)=O)c(SCc2ccc(Cl)c(Cl)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(c(cc1CSc2cc(ccc2C(=O)O)C#CCCO)Cl)Cl

IUPAC InChI

InChI=1S/C18H14Cl2O3S/c19-15-7-5-13(9-16(15)20)11-24-17-10-12(3-1-2-8-21)4-6-14(17)18(22)23/h4-7,9-10,21H,2,8,11H2,(H,22,23)

IUPAC InChI key

LYKDQGOGGHKHLP-UHFFFAOYSA-N
NXV

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-01-19

Last modified at

2011-12-23

Status

Released

Obsoleted

Not Assigned