Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ML5 : Summary

Code

ML5

One-letter code

X

Molecule name

{(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid
OpenEye OEToolkits 1.7.6 [(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid

Formula

C16 H27 N2 O4 P

Formal charge

0

Molecular weight

342.37 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O
SMILES CACTVS 3.370 CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1
SMILES OpenEye OEToolkits 1.7.6 CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N
Canonical SMILES CACTVS 3.370 CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N

IUPAC InChI

InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1

IUPAC InChI key

FWJRVGZWNDOOFH-OAHLLOKOSA-N
ML5

wwPDB Information

Atom count

50 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-14

Last modified at

2012-02-10

Status

Released

Obsoleted

Not Assigned