Chemical Components in the PDB

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1R1 : Summary

Code

1R1

One-letter code

X

Molecule name

hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate

Systematic names

ProgramVersionName
ACDLabs 12.01 hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
OpenEye OEToolkits 1.7.6 3-azidopropyl(hexadecoxy)phosphinic acid

Formula

C19 H40 N3 O3 P

Formal charge

0

Molecular weight

389.513 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [N-]=[N+]=N\CCCP(=O)(OCCCCCCCCCCCCCCCC)O
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCCO[P](O)(=O)CCCN=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCCOP(=O)(CCCN=[N+]=[N-])O

IUPAC InChI

InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)

IUPAC InChI key

HEAPPSCQSYJNSZ-UHFFFAOYSA-N
1R1

wwPDB Information

Atom count

66 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-02

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned



1R1 : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C16 C C16 N N N 0 15.221 0.755 -0.151
2 C15 C C15 N N N 0 14.0 -0.044 0.309
3 C14 C C14 N N N 0 12.725 0.652 -0.172
4 C13 C C13 N N N 0 11.503 -0.147 0.288
5 C12 C C12 N N N 0 10.228 0.548 -0.193
6 C11 C C11 N N N 0 9.007 -0.25 0.267
7 C10 C C10 N N N 0 7.732 0.445 -0.214
8 C9 C C9 N N N 0 6.511 -0.354 0.246
9 C8 C C8 N N N 0 5.236 0.342 -0.235
10 C7 C C7 N N N 0 4.015 -0.457 0.225
11 C6 C C6 N N N 0 2.74 0.238 -0.256
12 C5 C C5 N N N 0 1.518 -0.56 0.204
13 C4 C C4 N N N 0 0.243 0.135 -0.277
14 C3 C C3 N N N 0 -0.978 -0.664 0.183
15 C2 C C2 N N N 0 -2.253 0.032 -0.298
16 C1 C C1 N N N 0 -3.474 -0.767 0.162
17 O1 O O1 N N N 0 -4.665 -0.117 -0.287
18 P1 P P1 N N N 0 -6.141 -0.683 0.018
19 O2 O O2 N N N 0 -6.308 -0.866 1.477
20 C1H C C1H N N N 0 -7.385 0.502 -0.592
21 C2H C C2H N N N 0 -8.783 0.025 -0.193
22 C3H C C3H N N N 0 -9.826 1.02 -0.705
23 N1 N N1 N N N 0 -11.165 0.563 -0.322
24 N2 N N2 N N N 1 -11.814 1.21 0.327
25 N3 N N3 N N N -1 -12.464 1.857 0.977
26 H1 H H1 N N N 0 15.227 0.814 -1.239
27 H2 H H2 N N N 0 15.176 1.761 0.267
28 H3 H H3 N N N 0 16.129 0.26 0.192
29 H4 H H4 N N N 0 14.045 -1.049 -0.109
30 H5 H H5 N N N 0 13.993 -0.103 1.398
31 H6 H H6 N N N 0 12.679 1.657 0.246
32 H7 H H7 N N N 0 12.731 0.711 -1.26
33 H8 H H8 N N N 0 11.549 -1.153 -0.13
34 H14 H H14 N N N 0 7.687 1.451 0.204
35 H9 H H9 N N N 0 11.497 -0.206 1.377
36 H10 H H10 N N N 0 10.183 1.554 0.225
37 H11 H H11 N N N 0 10.235 0.607 -1.281
38 H12 H H12 N N N 0 9.052 -1.256 -0.151
39 H13 H H13 N N N 0 9.0 -0.309 1.355
40 H15 H H15 N N N 0 7.739 0.504 -1.302
41 H16 H H16 N N N 0 6.556 -1.359 -0.172
42 H17 H H17 N N N 0 6.504 -0.413 1.335
43 H18 H H18 N N N 0 5.191 1.347 0.183
44 H19 H H19 N N N 0 5.242 0.401 -1.323
45 H20 H H20 N N N 0 4.06 -1.463 -0.193
46 H21 H H21 N N N 0 4.008 -0.516 1.314
47 H22 H H22 N N N 0 2.694 1.244 0.162
48 H23 H H23 N N N 0 2.746 0.297 -1.344
49 H24 H H24 N N N 0 1.564 -1.566 -0.214
50 H25 H H25 N N N 0 1.512 -0.619 1.293
51 H26 H H26 N N N 0 0.198 1.141 0.141
52 H27 H H27 N N N 0 0.25 0.194 -1.365
53 H28 H H28 N N N 0 -0.933 -1.669 -0.235
54 H29 H H29 N N N 0 -0.985 -0.723 1.272
55 H30 H H30 N N N 0 -2.298 1.038 0.12
56 H31 H H31 N N N 0 -2.246 0.091 -1.386
57 H32 H H32 N N N 0 -3.429 -1.773 -0.256
58 H33 H H33 N N N 0 -3.481 -0.826 1.251
59 H35 H H35 N N N 0 -7.197 1.482 -0.156
60 H36 H H36 N N N 0 -7.32 0.569 -1.678
61 H37 H H37 N N N 0 -8.97 -0.956 -0.629
62 O3 O O3 N N Y 0 -6.337 -2.098 -0.725
63 H38 H H38 N N N 0 -8.847 -0.042 0.893
64 H39 H H39 N N N 0 -9.638 2.001 -0.269
65 H40 H H40 N N N 0 -9.762 1.087 -1.791
66 H34 H H34 N N N 0 -6.242 -2.054 -1.686



1R1 : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C11 C C sing 1.53 N N
2 C10 C9 C C sing 1.53 N N
3 C12 C11 C C sing 1.53 N N
4 C12 C13 C C sing 1.53 N N
5 C7 C8 C C sing 1.53 N N
6 C7 C6 C C sing 1.53 N N
7 C8 C9 C C sing 1.53 N N
8 C15 C14 C C sing 1.53 N N
9 C15 C16 C C sing 1.53 N N
10 C5 C6 C C sing 1.53 N N
11 C5 C4 C C sing 1.53 N N
12 C13 C14 C C sing 1.53 N N
13 C3 C4 C C sing 1.53 N N
14 C3 C2 C C sing 1.53 N N
15 C1 C2 C C sing 1.53 N N
16 C1 O1 C O sing 1.43 N N
17 O1 P1 O P sing 1.61 N N
18 P1 C1H P C sing 1.82 N N
19 P1 O2 P O doub 1.48 N N
20 C1H C2H C C sing 1.53 N N
21 C2H C3H C C sing 1.53 N N
22 N1 C3H N C sing 1.47 N N
23 N1 N2 N N doub 1.12 N N
24 N2 N3 N N doub 1.12 N N
25 C16 H1 C H sing 1.09 N N
26 C16 H2 C H sing 1.09 N N
27 C16 H3 C H sing 1.09 N N
28 C15 H4 C H sing 1.09 N N
29 C15 H5 C H sing 1.09 N N
30 C14 H6 C H sing 1.09 N N
31 C14 H7 C H sing 1.09 N N
32 C13 H8 C H sing 1.09 N N
33 C13 H9 C H sing 1.09 N N
34 C12 H10 C H sing 1.09 N N
35 C12 H11 C H sing 1.09 N N
36 C11 H12 C H sing 1.09 N N
37 C11 H13 C H sing 1.09 N N
38 C10 H14 C H sing 1.09 N N
39 C10 H15 C H sing 1.09 N N
40 C9 H16 C H sing 1.09 N N
41 C9 H17 C H sing 1.09 N N
42 C8 H18 C H sing 1.09 N N
43 C8 H19 C H sing 1.09 N N
44 C7 H20 C H sing 1.09 N N
45 C7 H21 C H sing 1.09 N N
46 C6 H22 C H sing 1.09 N N
47 C6 H23 C H sing 1.09 N N
48 C5 H24 C H sing 1.09 N N
49 C5 H25 C H sing 1.09 N N
50 C4 H26 C H sing 1.09 N N
51 C4 H27 C H sing 1.09 N N
52 C3 H28 C H sing 1.09 N N
53 C3 H29 C H sing 1.09 N N
54 C2 H30 C H sing 1.09 N N
55 C2 H31 C H sing 1.09 N N
56 C1 H32 C H sing 1.09 N N
57 C1 H33 C H sing 1.09 N N
58 C1H H35 C H sing 1.09 N N
59 C1H H36 C H sing 1.09 N N
60 C2H H37 C H sing 1.09 N N
61 C2H H38 C H sing 1.09 N N
62 C3H H39 C H sing 1.09 N N
63 C3H H40 C H sing 1.09 N N
64 P1 O3 P O sing 1.61 N N
65 O3 H34 O H sing 0.97 N N



1R1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1R1 4ke9 Open in New Window Bound ligand 4 1