Chemical Components in the PDB

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0M8 : Summary

Code

0M8

One-letter code

X

Molecule name

[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [2-(heptylamino)-1-phosphono-ethyl]phosphonic acid

Formula

C9 H23 N O6 P2

Formal charge

0

Molecular weight

303.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(CNCCCCCCC)P(=O)(O)O
SMILES CACTVS 3.370 CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CCCCCCCNCC([P](O)(O)=O)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCNCC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

IUPAC InChI key

WRMHTOUCTOHPIY-UHFFFAOYSA-N
0M8

wwPDB Information

Atom count

41 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-28

Last modified at

2013-01-11

Status

Released

Obsoleted

Not Assigned



0M8 : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 4.113 -1.441 -0.876
2 P1 P P1 N N N 0 2.664 -1.47 -0.176
3 O2 O O2 N N N 0 1.612 -1.429 -1.217
4 O3 O O3 N N N 0 2.512 -2.821 0.687
5 C9 C C9 N N N 0 2.489 -0.025 0.921
6 P2 P P2 N N N 0 2.661 1.504 -0.057
7 O5 O O5 N N N 0 2.52 2.678 0.834
8 C8 C C8 N N N 0 1.112 -0.053 1.586
9 O4 O O4 N N N 0 4.111 1.534 -0.757
10 O6 O O6 N N N 0 1.517 1.549 -1.189
11 N1 N N1 N N N 0 0.068 -0.012 0.553
12 C7 C C7 N N N 0 -1.271 -0.037 1.156
13 C6 C C6 N N N 0 -2.329 0.006 0.051
14 C5 C C5 N N N 0 -3.724 -0.02 0.679
15 C4 C C4 N N N 0 -4.781 0.023 -0.425
16 C3 C C3 N N N 0 -6.176 -0.003 0.203
17 C2 C C2 N N N 0 -7.234 0.041 -0.901
18 C1 C C1 N N N 0 -8.629 0.014 -0.273
19 H1 H H1 N N N 0 4.274 -0.654 -1.414
20 H2 H H2 N N N 0 1.66 -2.906 1.138
21 H3 H H3 N N N 0 3.263 -0.055 1.687
22 H4 H H4 N N N 0 4.272 2.321 -1.294
23 H5 H H5 N N N 0 1.549 0.808 -1.81
24 H6 H H6 N N N 0 1.009 -0.967 2.17
25 H7 H H7 N N N 0 1.007 0.812 2.242
26 H8 H H8 N N N 0 0.182 -0.767 -0.106
27 H10 H H10 N N N 0 -1.39 -0.951 1.737
28 H11 H H11 N N N 0 -1.392 0.827 1.809
29 H12 H H12 N N N 0 -2.21 0.92 -0.53
30 H13 H H13 N N N 0 -2.208 -0.858 -0.602
31 H14 H H14 N N N 0 -3.843 -0.934 1.261
32 H15 H H15 N N N 0 -3.845 0.844 1.332
33 H16 H H16 N N N 0 -4.662 0.938 -1.007
34 H17 H H17 N N N 0 -4.661 -0.841 -1.078
35 H18 H H18 N N N 0 -6.296 -0.917 0.785
36 H19 H H19 N N N 0 -6.297 0.861 0.856
37 H20 H H20 N N N 0 -7.115 0.955 -1.483
38 H21 H H21 N N N 0 -7.113 -0.824 -1.554
39 H22 H H22 N N N 0 -8.75 0.879 0.38
40 H23 H H23 N N N 0 -9.382 0.045 -1.06
41 H24 H H24 N N N 0 -8.748 -0.9 0.308



0M8 : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.53 N N
2 C2 C3 C C sing 1.53 N N
3 C3 C4 C C sing 1.53 N N
4 C4 C5 C C sing 1.53 N N
5 C5 C6 C C sing 1.53 N N
6 C7 C6 C C sing 1.53 N N
7 C7 N1 C N sing 1.47 N N
8 O2 P1 O P doub 1.48 N N
9 O1 P1 O P sing 1.61 N N
10 N1 C8 N C sing 1.47 N N
11 C8 C9 C C sing 1.53 N N
12 C9 P1 C P sing 1.82 N N
13 C9 P2 C P sing 1.82 N N
14 P1 O3 P O sing 1.61 N N
15 O5 P2 O P doub 1.48 N N
16 P2 O6 P O sing 1.61 N N
17 P2 O4 P O sing 1.61 N N
18 O1 H1 O H sing 0.97 N N
19 O3 H2 O H sing 0.97 N N
20 C9 H3 C H sing 1.09 N N
21 O4 H4 O H sing 0.97 N N
22 O6 H5 O H sing 0.97 N N
23 C8 H6 C H sing 1.09 N N
24 C8 H7 C H sing 1.09 N N
25 N1 H8 N H sing 1.01 N N
26 C7 H10 C H sing 1.09 N N
27 C7 H11 C H sing 1.09 N N
28 C6 H12 C H sing 1.09 N N
29 C6 H13 C H sing 1.09 N N
30 C5 H14 C H sing 1.09 N N
31 C5 H15 C H sing 1.09 N N
32 C4 H16 C H sing 1.09 N N
33 C4 H17 C H sing 1.09 N N
34 C3 H18 C H sing 1.09 N N
35 C3 H19 C H sing 1.09 N N
36 C2 H20 C H sing 1.09 N N
37 C2 H21 C H sing 1.09 N N
38 C1 H22 C H sing 1.09 N N
39 C1 H23 C H sing 1.09 N N
40 C1 H24 C H sing 1.09 N N



0M8 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0M8 4dwg Open in New Window Bound ligand 1 1