Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

B65 : Summary

Code

B65

One-letter code

X

Molecule name

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

Synonyms

BPH-652

Systematic names

ProgramVersionName
ACDLabs 10.04 (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
OpenEye OEToolkits 1.5.0 (1R)-4-(3-phenoxyphenyl)-1-phosphono-butane-1-sulfonic acid

Formula

C16 H19 O7 P S

Formal charge

0

Molecular weight

386.357 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(O)C(P(=O)(O)O)CCCc2cc(Oc1ccccc1)ccc2
SMILES CACTVS 3.341 O[P](O)(=O)[CH](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2cccc(c2)CCCC(P(=O)(O)O)S(=O)(=O)O
Canonical SMILES CACTVS 3.341 O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)Oc2cccc(c2)CCC[C@H](P(=O)(O)O)S(=O)(=O)O

IUPAC InChI

InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

IUPAC InChI key

RCGCZPXSRLLKCK-MRXNPFEDSA-N
B65

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2007-11-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned