Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M44 : Summary

Code

M44

One-letter code

X

Molecule name

N,N'-bis(1-methylethyl)phosphorodiamidic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 bis(propan-2-ylamino)phosphinic acid

Formula

C6 H17 N2 O2 P

Formal charge

0

Molecular weight

180.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 CC(C)N[P](O)(=O)NC(C)C
SMILES OpenEye OEToolkits 1.7.0 CC(C)NP(=O)(NC(C)C)O
Canonical SMILES CACTVS 3.352 CC(C)N[P](O)(=O)NC(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)NP(=O)(NC(C)C)O

IUPAC InChI

InChI=1S/C6H17N2O2P/c1-5(2)7-11(9,10)8-6(3)4/h5-6H,1-4H3,(H3,7,8,9,10)

IUPAC InChI key

CAMCMEOOLQEXTO-UHFFFAOYSA-N
M44

wwPDB Information

Atom count

28 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



M44 : Atoms of Molecule

Total Number of Atoms: 28
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 P P P N N N 0 0.0 0.031 -0.179
2 C1 C C1 N N N 0 -2.596 0.082 -0.031
3 N1 N N1 N N N 0 -1.374 0.309 0.752
4 O1 O O1 N N N 0 0.004 1.029 -1.442
5 C2 C C2 N N N 0 -3.093 -1.346 0.203
6 N2 N N2 N N N 0 1.374 0.302 0.754
7 O2 O O2 N N N 0 -0.003 -1.37 -0.657
8 C3 C C3 N N N 0 -3.674 1.076 0.405
9 C4 C C4 N N N 0 2.596 0.068 -0.028
10 C5 C C5 N N N 0 3.679 1.057 0.41
11 C6 C C6 N N N 0 3.086 -1.362 0.208
12 H1 H H1 N N N 0 -2.379 0.222 -1.09
13 HN1 H HN1 N N N 0 -1.367 -0.26 1.585
14 HO1 H HO1 N N N 0 0.006 1.966 -1.203
15 H2 H H2 N N N 0 -4.0 -1.515 -0.378
16 H2A H H2A N N N 0 -2.325 -2.054 -0.108
17 H2B H H2B N N N 0 -3.31 -1.486 1.262
18 HN2 H HN2 N N N 0 1.368 1.232 1.145
19 H3 H H3 N N N 0 -3.319 2.093 0.238
20 H3A H H3A N N N 0 -4.58 0.907 -0.176
21 H3B H H3B N N N 0 -3.89 0.936 1.464
22 H4 H H4 N N N 0 2.382 0.209 -1.087
23 H5 H H5 N N N 0 3.893 0.916 1.469
24 H5A H H5A N N N 0 4.585 0.883 -0.17
25 H5B H H5B N N N 0 3.329 2.076 0.243
26 H6 H H6 N N N 0 2.315 -2.066 -0.104
27 H6A H H6A N N N 0 3.992 -1.536 -0.373
28 H6B H H6B N N N 0 3.3 -1.503 1.267



M44 : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 P N P sing 1.68 N N
2 N2 P N P sing 1.68 N N
3 P O2 P O doub 1.48 N N
4 P O1 P O sing 1.61 N N
5 C3 C1 C C sing 1.53 N N
6 C1 N1 C N sing 1.47 N N
7 C1 C2 C C sing 1.53 N N
8 C1 H1 C H sing 1.09 N N
9 N1 HN1 N H sing 1.01 N N
10 O1 HO1 O H sing 0.97 N N
11 C2 H2 C H sing 1.09 N N
12 C2 H2A C H sing 1.09 N N
13 C2 H2B C H sing 1.09 N N
14 C4 N2 C N sing 1.47 N N
15 N2 HN2 N H sing 1.01 N N
16 C3 H3 C H sing 1.09 N N
17 C3 H3A C H sing 1.09 N N
18 C3 H3B C H sing 1.09 N N
19 C5 C4 C C sing 1.53 N N
20 C4 C6 C C sing 1.53 N N
21 C4 H4 C H sing 1.09 N N
22 C5 H5 C H sing 1.09 N N
23 C5 H5A C H sing 1.09 N N
24 C5 H5B C H sing 1.09 N N
25 C6 H6 C H sing 1.09 N N
26 C6 H6A C H sing 1.09 N N
27 C6 H6B C H sing 1.09 N N



M44 : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
M44 3l7g Open in New Window Bound ligand 3 1
M44 4zwp Open in New Window Bound ligand 2 1