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Q5Y : Summary

Code

Q5Y

One-letter code

X

Molecule name

N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(4-methoxyphenyl)sulfonyl]-N-(4-{[(4-methoxyphenyl)sulfonyl]amino}naphthalen-1-yl)glycine
OpenEye OEToolkits 2.0.7 2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]ethanoic acid

Formula

C26 H24 N2 O8 S2

Formal charge

0

Molecular weight

556.607 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)c4ccc(S(=O)(=O)N(c1c3c(c(cc1)NS(=O)(=O)c2ccc(cc2)OC)cccc3)CC(O)=O)cc4
SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[S](=O)(=O)Nc2ccc(N(CC(O)=O)[S](=O)(=O)c3ccc(OC)cc3)c4ccccc24
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)N(CC(=O)O)S(=O)(=O)c4ccc(cc4)OC

IUPAC InChI

InChI=1S/C26H24N2O8S2/c1-35-18-7-11-20(12-8-18)37(31,32)27-24-15-16-25(23-6-4-3-5-22(23)24)28(17-26(29)30)38(33,34)21-13-9-19(36-2)10-14-21/h3-16,27H,17H2,1-2H3,(H,29,30)

IUPAC InChI key

NVQFDGYHTTZFJR-UHFFFAOYSA-N
Q5Y

wwPDB Information

Atom count

62 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-24

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned