Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

R77 : Summary

Code

R77

One-letter code

X

Molecule name

[(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-6-phenylhexyl]phosphonic acid
OpenEye OEToolkits 1.9.2 [(2R)-2-[2-[methyl(oxidanyl)amino]-2-oxidanylidene-ethyl]-6-phenyl-hexyl]phosphonic acid

Formula

C15 H24 N O5 P

Formal charge

0

Molecular weight

329.329 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)CC(CC(=O)N(O)C)CCCCc1ccccc1
SMILES CACTVS 3.385 CN(O)C(=O)C[CH](CCCCc1ccccc1)C[P](O)(O)=O
SMILES OpenEye OEToolkits 1.9.2 CN(C(=O)CC(CCCCc1ccccc1)CP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CN(O)C(=O)C[C@@H](CCCCc1ccccc1)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CN(C(=O)C[C@@H](CCCCc1ccccc1)CP(=O)(O)O)O

IUPAC InChI

InChI=1S/C15H24NO5P/c1-16(18)15(17)11-14(12-22(19,20)21)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14,18H,5-6,9-12H2,1H3,(H2,19,20,21)/t14-/m1/s1

IUPAC InChI key

FWCPRMVLUHPTMF-CQSZACIVSA-N
R77

wwPDB Information

Atom count

46 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-13

Last modified at

2015-03-27

Status

Released

Obsoleted

Not Assigned