Chemical Components in the PDB

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LK4 : Summary

Code

LK4

One-letter code

X

Molecule name

N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 N-({6-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid
OpenEye OEToolkits 1.5.0 (2R)-2-[[6-[(4-cyanophenyl)methoxy]naphthalen-2-yl]sulfonylamino]pentanedioic acid

Formula

C23 H20 N2 O7 S

Formal charge

0

Molecular weight

468.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NS(=O)(=O)c1ccc3c(c1)ccc(OCc2ccc(C#N)cc2)c3)CCC(=O)O
SMILES CACTVS 3.341 OC(=O)CC[CH](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)NC(CCC(=O)O)C(=O)O)C#N
Canonical SMILES CACTVS 3.341 OC(=O)CC[C@@H](N[S](=O)(=O)c1ccc2cc(OCc3ccc(cc3)C#N)ccc2c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(ccc1COc2ccc3cc(ccc3c2)S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)C#N

IUPAC InChI

InChI=1S/C23H20N2O7S/c24-13-15-1-3-16(4-2-15)14-32-19-7-5-18-12-20(8-6-17(18)11-19)33(30,31)25-21(23(28)29)9-10-22(26)27/h1-8,11-12,21,25H,9-10,14H2,(H,26,27)(H,28,29)/t21-/m1/s1

IUPAC InChI key

PUHRQSFXADUGJW-OAQYLSRUSA-N
LK4

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned