Chemical Components in the PDB

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HXG : Summary

Code

HXG

One-letter code

X

Molecule name

1,2-dihexanoyl-sn-glycero-3-phosphocholine

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,7R)-7-(hexanoyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide
OpenEye OEToolkits 1.9.2 2-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

Formula

C20 H41 N O8 P

Formal charge

1

Molecular weight

454.515 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(OC(=O)CCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCC
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m1/s1

IUPAC InChI key

DVZARZBAWHITHR-GOSISDBHSA-O
HXG

wwPDB Information

Atom count

71 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-07-09

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



HXG : Atoms of Molecule

Total Number of Atoms: 71
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N N N 0 10.304 -0.944 0.67
2 CAJ C C2 N N N 0 9.066 -1.702 0.187
3 CAL C C3 N N N 0 7.809 -0.907 0.548
4 CAN C C4 N N N 0 6.571 -1.665 0.065
5 CAQ C C5 N N N 0 5.314 -0.871 0.425
6 CAZ C C6 N N N 0 4.094 -1.617 -0.051
7 OAF O O1 N N N 0 4.218 -2.676 -0.62
8 OAV O O2 N N N 0 2.871 -1.106 0.158
9 CAT C C7 N N N 0 1.742 -1.879 -0.328
10 CBB C C8 R N N 0 0.441 -1.143 -0.001
11 OAY O O3 N N N 0 0.395 0.108 -0.737
12 CBA C C9 N N N 0 0.918 1.188 -0.137
13 OAG O O4 N N N 0 1.399 1.092 0.968
14 CAR C C10 N N N 0 0.906 2.521 -0.84
15 CAO C C11 N N N 0 1.558 3.576 0.056
16 CAM C C12 N N N 0 1.546 4.929 -0.658
17 CAK C C13 N N N 0 2.198 5.984 0.238
18 CAB C C14 N N N 0 2.186 7.338 -0.475
19 CAU C C15 N N N 0 -0.752 -2.014 -0.4
20 OAX O O5 N N N 0 -1.964 -1.378 0.011
21 PBD P P1 N N N 0 -3.42 -2.015 -0.248
22 OAI O O6 N N N 0 -3.469 -3.381 0.321
23 OAH O O7 N N N 0 -3.703 -2.083 -1.832
24 OAW O O8 N N N 0 -4.54 -1.099 0.458
25 CAP C C16 N N N 0 -5.924 -1.454 0.498
26 CAS C C17 N N N 0 -6.707 -0.369 1.24
27 NBC N N1 N N N 1 -6.68 0.875 0.46
28 CAD C C18 N N N 0 -7.169 0.611 -0.9
29 CAE C C19 N N N 0 -7.541 1.876 1.104
30 CAC C C20 N N N 0 -5.303 1.382 0.395
31 H1 H H1 N N N 0 10.253 -0.816 1.752
32 H2 H H2 N N N 0 11.2 -1.51 0.414
33 H3 H H3 N N N 0 10.342 0.034 0.19
34 H4 H H4 N N N 0 9.117 -1.829 -0.894
35 H5 H H5 N N N 0 9.028 -2.679 0.667
36 H6 H H6 N N N 0 7.758 -0.78 1.629
37 H7 H H7 N N N 0 7.847 0.071 0.068
38 H8 H H8 N N N 0 6.622 -1.793 -1.017
39 H9 H H9 N N N 0 6.533 -2.643 0.545
40 H10 H H10 N N N 0 5.262 -0.743 1.507
41 H11 H H11 N N N 0 5.352 0.107 -0.055
42 H12 H H12 N N N 0 1.826 -2.007 -1.407
43 H13 H H13 N N N 0 1.737 -2.857 0.154
44 H14 H H14 N N N 0 0.399 -0.937 1.069
45 H15 H H15 N N N 0 1.462 2.444 -1.774
46 H16 H H16 N N N 0 -0.123 2.811 -1.052
47 H17 H H17 N N N 0 1.003 3.653 0.991
48 H18 H H18 N N N 0 2.588 3.286 0.269
49 H19 H H19 N N N 0 2.102 4.852 -1.592
50 H20 H H20 N N N 0 0.517 5.219 -0.87
51 H21 H H21 N N N 0 1.643 6.061 1.173
52 H22 H H22 N N N 0 3.228 5.695 0.451
53 H23 H H23 N N N 0 2.651 8.089 0.163
54 H24 H H24 N N N 0 2.742 7.26 -1.41
55 H25 H H25 N N N 0 1.157 7.627 -0.688
56 H26 H H26 N N N 0 -0.76 -2.146 -1.482
57 H27 H H27 N N N 0 -0.67 -2.987 0.085
58 H28 H H28 N N N 0 -3.686 -1.222 -2.272
59 H29 H H29 N N N 0 -6.305 -1.546 -0.519
60 H30 H H30 N N N 0 -6.04 -2.405 1.017
61 H31 H H31 N N N 0 -7.74 -0.693 1.372
62 H32 H H32 N N N 0 -6.253 -0.196 2.216
63 H33 H H33 N N N 0 -8.191 0.234 -0.852
64 H34 H H34 N N N 0 -7.149 1.534 -1.479
65 H35 H H35 N N N 0 -6.53 -0.132 -1.378
66 H36 H H36 N N N 0 -7.178 2.072 2.113
67 H37 H H37 N N N 0 -7.521 2.799 0.525
68 H38 H H38 N N N 0 -8.563 1.499 1.152
69 H39 H H39 N N N 0 -4.708 0.736 -0.25
70 H40 H H40 N N N 0 -5.307 2.395 -0.009
71 H41 H H41 N N N 0 -4.872 1.393 1.396



HXG : Chemical Bonds

Total Number of Bonds: 70
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OAF CAZ O C doub 1.21 N N
2 CAN CAL C C sing 1.53 N N
3 CAN CAQ C C sing 1.53 N N
4 CAZ OAV C O sing 1.34 N N
5 CAZ CAQ C C sing 1.51 N N
6 CAL CAJ C C sing 1.53 N N
7 CAS CAP C C sing 1.53 N N
8 CAS NBC C N sing 1.47 N N
9 CAC NBC C N sing 1.47 N N
10 CAA CAJ C C sing 1.53 N N
11 OAV CAT O C sing 1.45 N N
12 CAP OAW C O sing 1.43 N N
13 NBC CAD N C sing 1.47 N N
14 NBC CAE N C sing 1.47 N N
15 OAW PBD O P sing 1.61 N N
16 CAT CBB C C sing 1.53 N N
17 OAX PBD O P sing 1.61 N N
18 OAX CAU O C sing 1.43 N N
19 CBB CAU C C sing 1.53 N N
20 CBB OAY C O sing 1.45 N N
21 PBD OAI P O doub 1.48 N N
22 PBD OAH P O sing 1.61 N N
23 OAY CBA O C sing 1.34 N N
24 CBA OAG C O doub 1.21 N N
25 CBA CAR C C sing 1.51 N N
26 CAR CAO C C sing 1.53 N N
27 CAM CAO C C sing 1.53 N N
28 CAM CAK C C sing 1.53 N N
29 CAB CAK C C sing 1.53 N N
30 CAA H1 C H sing 1.09 N N
31 CAA H2 C H sing 1.09 N N
32 CAA H3 C H sing 1.09 N N
33 CAJ H4 C H sing 1.09 N N
34 CAJ H5 C H sing 1.09 N N
35 CAL H6 C H sing 1.09 N N
36 CAL H7 C H sing 1.09 N N
37 CAN H8 C H sing 1.09 N N
38 CAN H9 C H sing 1.09 N N
39 CAQ H10 C H sing 1.09 N N
40 CAQ H11 C H sing 1.09 N N
41 CAT H12 C H sing 1.09 N N
42 CAT H13 C H sing 1.09 N N
43 CBB H14 C H sing 1.09 N N
44 CAR H15 C H sing 1.09 N N
45 CAR H16 C H sing 1.09 N N
46 CAO H17 C H sing 1.09 N N
47 CAO H18 C H sing 1.09 N N
48 CAM H19 C H sing 1.09 N N
49 CAM H20 C H sing 1.09 N N
50 CAK H21 C H sing 1.09 N N
51 CAK H22 C H sing 1.09 N N
52 CAB H23 C H sing 1.09 N N
53 CAB H24 C H sing 1.09 N N
54 CAB H25 C H sing 1.09 N N
55 CAU H26 C H sing 1.09 N N
56 CAU H27 C H sing 1.09 N N
57 OAH H28 O H sing 0.97 N N
58 CAP H29 C H sing 1.09 N N
59 CAP H30 C H sing 1.09 N N
60 CAS H31 C H sing 1.09 N N
61 CAS H32 C H sing 1.09 N N
62 CAD H33 C H sing 1.09 N N
63 CAD H34 C H sing 1.09 N N
64 CAD H35 C H sing 1.09 N N
65 CAE H36 C H sing 1.09 N N
66 CAE H37 C H sing 1.09 N N
67 CAE H38 C H sing 1.09 N N
68 CAC H39 C H sing 1.09 N N
69 CAC H40 C H sing 1.09 N N
70 CAC H41 C H sing 1.09 N N



HXG : Used in PDB Entries

Total Number of PDB Entries: 15
Ligand Code PDB Entry ID Type Total Distinct
HXG 4tso Open in New Window Bound ligand 5 1
HXG 4tsp Open in New Window Bound ligand 4 1
HXG 4tsq Open in New Window Bound ligand 16 1
HXG 6iej Open in New Window Bound ligand 3 1
HXG 7s4h Open in New Window Bound ligand 6 1
HXG 7s4i Open in New Window Bound ligand 6 1
HXG 7s4j Open in New Window Bound ligand 6 1
HXG 7s4k Open in New Window Bound ligand 6 1
HXG 7s4l Open in New Window Bound ligand 15 1
HXG 7s4m Open in New Window Bound ligand 12 1
HXG 7t4p Open in New Window Bound ligand 3 1
HXG 8oyi Open in New Window Bound ligand 6 1
HXG 8sqw Open in New Window Bound ligand 6 1
HXG 8sr1 Open in New Window Bound ligand 6 1
HXG 8sr2 Open in New Window Bound ligand 6 1