Chemical Components in the PDB

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JQG : Summary

Code

JQG

One-letter code

X

Molecule name

(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide

Formula

C17 H32 N4 O9 P

Formal charge

0

Molecular weight

467.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(=O)O)O)NC=O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(=O)O)O)NC=O

IUPAC InChI

InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1

IUPAC InChI key

SZJRFDKIBVCSLN-KBPBESRZSA-N
JQG

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-13

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



JQG : Atoms of Molecule

Total Number of Atoms: 63
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 -6.726 -0.433 0.617
2 C04 C C2 N N N 0 -4.352 0.115 0.657
3 C05 C C3 N N N 0 -3.223 0.364 -0.346
4 C07 C C4 N N N 0 -0.85 0.912 -0.305
5 C08 C C5 N N N 0 0.426 1.215 0.438
6 C09 C C6 N N N 0 1.554 1.463 -0.565
7 C11 C C7 N N N 0 3.928 2.011 -0.524
8 C12 C C8 R N N 0 5.176 2.423 0.214
9 C14 C C9 N N N 0 5.777 1.206 0.918
10 C15 C C10 N N N 0 4.8 0.697 1.981
11 C16 C C11 N N N 0 6.037 0.1 -0.107
12 C22 C C12 N N N 0 7.095 1.602 1.586
13 C25 C C13 S N N 0 -8.025 -0.618 -0.124
14 C26 C C14 N N N 0 -8.584 0.749 -0.524
15 C27 C C15 N N N 0 -9.825 0.557 -1.397
16 C28 C C16 N N N 0 -8.962 1.533 0.734
17 C30 C C17 N N N 0 -9.993 -2.018 0.2
18 N03 N N1 N N N 0 -5.591 -0.179 -0.066
19 N06 N N2 N N N 0 -1.984 0.658 0.377
20 N10 N N3 N N N 0 2.794 1.758 0.158
21 N29 N N4 N N N 0 -8.987 -1.304 0.743
22 O01 O O1 N N N 0 -6.701 -0.507 1.827
23 O13 O O2 N N N 0 6.124 2.954 -0.714
24 O17 O O3 N N N 0 6.598 -1.038 0.551
25 O19 O O4 N N N 0 5.772 -3.148 -0.561
26 O21 O O5 N N N 0 7.724 -2.05 -1.469
27 O23 O O6 N N N 0 3.945 1.908 -1.732
28 O24 O O7 N N N 0 -0.855 0.896 -1.518
29 O31 O O8 N N N 0 -10.102 -2.093 -1.006
30 P18 P P1 N N N 0 6.998 -2.39 -0.225
31 H051 H H4 N N N 0 -3.483 1.21 -0.982
32 H041 H H1 N N N 0 -4.093 -0.731 1.293
33 H042 H H2 N N N 0 -4.493 1.003 1.273
34 H052 H H3 N N N 0 -3.083 -0.525 -0.962
35 H081 H H5 N N N 0 0.285 2.103 1.054
36 H082 H H6 N N N 0 0.685 0.368 1.075
37 H092 H H7 N N N 0 1.695 0.575 -1.181
38 H091 H H8 N N N 0 1.295 2.309 -1.201
39 H121 H H9 N N N 0 4.926 3.184 0.953
40 H153 H H10 N N N 0 3.894 0.334 1.497
41 H152 H H11 N N N 0 5.263 -0.116 2.54
42 H151 H H12 N N N 0 4.549 1.51 2.662
43 H251 H H18 N N N 0 -7.852 -1.216 -1.019
44 H162 H H13 N N N 0 5.097 -0.183 -0.582
45 H161 H H14 N N N 0 6.732 0.462 -0.864
46 H223 H H15 N N N 0 6.902 2.343 2.361
47 H222 H H16 N N N 0 7.556 0.721 2.032
48 H221 H H17 N N N 0 7.768 2.025 0.839
49 H261 H H19 N N N 0 -7.828 1.301 -1.082
50 H273 H H20 N N N 0 -10.628 0.126 -0.799
51 H272 H H21 N N N 0 -10.144 1.521 -1.793
52 H271 H H22 N N N 0 -9.588 -0.114 -2.223
53 H283 H H23 N N N 0 -8.078 1.67 1.357
54 H282 H H24 N N N 0 -9.36 2.507 0.449
55 H281 H H25 N N N 0 -9.718 0.981 1.293
56 H301 H H26 N N N 0 -10.702 -2.524 0.838
57 H031 H H27 N N N 0 -5.596 -0.192 -1.036
58 H061 H H28 N N N 0 -1.979 0.671 1.347
59 H101 H H29 N N N 0 2.798 1.77 1.128
60 H291 H H30 N N N 0 -8.9 -1.245 1.707
61 H131 H H31 N N N 0 6.393 2.33 -1.402
62 O1 O O9 N N Y 0 7.943 -3.29 0.718
63 H1 H H32 N N N 0 8.224 -4.123 0.314



JQG : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C27 C26 C C sing 1.53 N N
2 C28 C26 C C sing 1.53 N N
3 C26 C25 C C sing 1.53 N N
4 C25 N29 C N sing 1.47 N N
5 C25 C02 C C sing 1.51 N N
6 N29 C30 N C sing 1.35 N N
7 C30 O31 C O doub 1.21 N N
8 C02 O01 C O doub 1.21 N N
9 C02 N03 C N sing 1.35 N N
10 N03 C04 N C sing 1.46 N N
11 C04 C05 C C sing 1.53 N N
12 C05 N06 C N sing 1.46 N N
13 N06 C07 N C sing 1.35 N N
14 O24 C07 O C doub 1.21 N N
15 C07 C08 C C sing 1.51 N N
16 C08 C09 C C sing 1.53 N N
17 C09 N10 C N sing 1.47 N N
18 C15 C14 C C sing 1.53 N N
19 O23 C11 O C doub 1.21 N N
20 C22 C14 C C sing 1.53 N N
21 N10 C11 N C sing 1.35 N N
22 C11 C12 C C sing 1.51 N N
23 C14 C12 C C sing 1.53 N N
24 C14 C16 C C sing 1.53 N N
25 C12 O13 C O sing 1.43 N N
26 C16 O17 C O sing 1.43 N N
27 O17 P18 O P sing 1.61 N N
28 O21 P18 O P doub 1.48 N N
29 P18 O19 P O doub 1.48 N N
30 C04 H041 C H sing 1.09 N N
31 C04 H042 C H sing 1.09 N N
32 C05 H052 C H sing 1.09 N N
33 C05 H051 C H sing 1.09 N N
34 C08 H081 C H sing 1.09 N N
35 C08 H082 C H sing 1.09 N N
36 C09 H092 C H sing 1.09 N N
37 C09 H091 C H sing 1.09 N N
38 C12 H121 C H sing 1.09 N N
39 C15 H153 C H sing 1.09 N N
40 C15 H152 C H sing 1.09 N N
41 C15 H151 C H sing 1.09 N N
42 C16 H162 C H sing 1.09 N N
43 C16 H161 C H sing 1.09 N N
44 C22 H223 C H sing 1.09 N N
45 C22 H222 C H sing 1.09 N N
46 C22 H221 C H sing 1.09 N N
47 C25 H251 C H sing 1.09 N N
48 C26 H261 C H sing 1.09 N N
49 C27 H273 C H sing 1.09 N N
50 C27 H272 C H sing 1.09 N N
51 C27 H271 C H sing 1.09 N N
52 C28 H283 C H sing 1.09 N N
53 C28 H282 C H sing 1.09 N N
54 C28 H281 C H sing 1.09 N N
55 C30 H301 C H sing 1.08 N N
56 N03 H031 N H sing 0.97 N N
57 N06 H061 N H sing 0.97 N N
58 N10 H101 N H sing 0.97 N N
59 N29 H291 N H sing 0.97 N N
60 O13 H131 O H sing 0.97 N N
61 P18 O1 P O sing 1.61 N N
62 O1 H1 O H sing 0.97 N N



JQG : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
JQG 6mfw Open in New Window Bound ligand 1 1