Chemical Components in the PDB

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04M : Summary

Code

04M

One-letter code

X

Molecule name

5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid

Synonyms

BPH-1158

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
OpenEye OEToolkits 1.7.2 5-morpholin-4-ylsulfonyl-2-[(3-octoxyphenyl)methoxy]benzoic acid

Formula

C26 H35 N O7 S

Formal charge

0

Molecular weight

505.624 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N1CCOCC1)c3cc(C(=O)O)c(OCc2cccc(OCCCCCCCC)c2)cc3
SMILES CACTVS 3.370 CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3
Canonical SMILES CACTVS 3.370 CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCOc1cccc(c1)COc2ccc(cc2C(=O)O)S(=O)(=O)N3CCOCC3

IUPAC InChI

InChI=1S/C26H35NO7S/c1-2-3-4-5-6-7-15-33-22-10-8-9-21(18-22)20-34-25-12-11-23(19-24(25)26(28)29)35(30,31)27-13-16-32-17-14-27/h8-12,18-19H,2-7,13-17,20H2,1H3,(H,28,29)

IUPAC InChI key

CMGIINZLEYERNR-UHFFFAOYSA-N
04M

wwPDB Information

Atom count

70 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-16

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned