Chemical Components in the PDB

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HXF : Summary

Code

HXF

One-letter code

X

Molecule name

2-[[(3S)-3-acetamido-4-[[(2R)-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[(3~{S})-3-acetamido-4-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butyl]-(phenylmethyl)amino]ethanoic acid

Formula

C18 H26 N4 O6

Formal charge

0

Molecular weight

394.422 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](NC(=O)[CH](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
SMILES OpenEye OEToolkits 2.0.7 CC(C(=O)NO)NC(=O)C(CCN(Cc1ccccc1)CC(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.385 C[C@@H](NC(=O)[C@H](CCN(CC(O)=O)Cc1ccccc1)NC(C)=O)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H](C(=O)NO)NC(=O)[C@H](CCN(Cc1ccccc1)CC(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C18H26N4O6/c1-12(17(26)21-28)19-18(27)15(20-13(2)23)8-9-22(11-16(24)25)10-14-6-4-3-5-7-14/h3-7,12,15,28H,8-11H2,1-2H3,(H,19,27)(H,20,23)(H,21,26)(H,24,25)/t12-,15+/m1/s1

IUPAC InChI key

MXYZTMJAXMEASS-DOMZBBRYSA-N
HXF

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-02-22

Last modified at

2022-02-18

Status

Released

Obsoleted

Not Assigned



HXF : Atoms of Molecule

Total Number of Atoms: 54
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 2.417 -0.988 0.051
2 C5 C C2 R N N 0 4.338 0.451 0.468
3 C6 C C3 N N N 0 -1.206 -0.77 -1.163
4 C11 C C4 N N N 0 3.941 1.283 1.69
5 C7 C C5 N N N 0 -2.229 1.41 -0.911
6 C8 C C6 N N N 0 -3.617 -0.55 -1.218
7 C9 C C7 N N N 0 -3.972 -1.849 -0.543
8 N1 N N1 N N N 0 0.864 -2.766 -0.511
9 C10 C C8 N N N 0 0.268 -4.659 0.966
10 C12 C C9 N N N 0 5.268 1.253 -0.405
11 N2 N N2 N N N 0 3.137 0.098 -0.293
12 C3 C C10 N N N 0 0.598 -3.206 0.734
13 C1 C C11 N N N 0 0.011 -0.486 -0.281
14 C2 C C12 S N N 0 1.185 -1.355 -0.736
15 O2 O O1 N N N 0 0.623 -2.434 1.669
16 O3 O O2 N N N 0 2.762 -1.673 0.99
17 N4 N N3 N N N 0 6.444 1.691 0.087
18 O4 O O3 N N N 0 -5.128 -2.465 -0.837
19 N5 N N4 N N N 0 -2.366 -0.029 -0.65
20 O5 O O4 N N N 0 -3.216 -2.338 0.264
21 O8 O O5 N N N 0 4.959 1.505 -1.55
22 O9 O O6 N N N 0 7.319 2.445 -0.733
23 C21 C C13 N Y N 0 -3.065 2.607 1.122
24 C23 C C14 N Y N 0 -3.302 2.161 -0.165
25 C31 C C15 N Y N 0 -4.522 2.404 -0.767
26 C41 C C16 N Y N 0 -5.506 3.092 -0.083
27 C51 C C17 N Y N 0 -5.27 3.538 1.204
28 C61 C C18 N Y N 0 -4.05 3.294 1.807
29 H1 H H1 N N N 0 4.841 -0.458 0.796
30 H2 H H2 N N N 0 -0.996 -0.454 -2.185
31 H3 H H3 N N N 0 3.268 0.702 2.321
32 H4 H H4 N N N 0 4.835 1.546 2.256
33 H5 H H5 N N N 0 3.438 2.192 1.362
34 H6 H H6 N N N 0 -1.249 1.748 -0.576
35 H7 H H7 N N N 0 -2.332 1.597 -1.98
36 H11 H H11 N N N 0 -0.623 -4.924 0.397
37 H8 H H8 N N N 0 -3.488 -0.719 -2.287
38 H9 H H9 N N N 0 -4.417 0.173 -1.058
39 H10 H H10 N N N 0 0.083 -4.824 2.028
40 H12 H H12 N N N 0 1.104 -5.278 0.641
41 H13 H H13 N N N 0 0.843 -3.384 -1.259
42 H14 H H14 N N N 0 2.861 0.646 -1.044
43 H15 H H15 N N N 0 0.283 0.566 -0.365
44 H16 H H16 N N N 0 1.369 -1.189 -1.798
45 H17 H H17 N N N 0 6.692 1.49 1.003
46 H18 H H18 N N N 0 -5.312 -3.296 -0.378
47 H19 H H19 N N N 0 8.137 2.714 -0.293
48 H20 H H20 N N N 0 -2.114 2.413 1.594
49 H21 H H21 N N N 0 -4.706 2.056 -1.773
50 H22 H H22 N N N 0 -6.459 3.283 -0.554
51 H23 H H23 N N N 0 -6.038 4.076 1.739
52 H24 H H24 N N N 0 -3.867 3.639 2.814
53 H25 H H25 N N N 0 -1.423 -1.838 -1.15
54 H26 H H26 N N N 0 -0.23 -0.717 0.757



HXF : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C10 C3 C C sing 1.51 N N
2 C3 O2 C O doub 1.21 N N
3 C3 N1 C N sing 1.35 N N
4 O5 C9 O C doub 1.21 N N
5 N1 C2 N C sing 1.46 N N
6 C11 C5 C C sing 1.53 N N
7 C9 O4 C O sing 1.34 N N
8 C9 C8 C C sing 1.51 N N
9 N2 C4 N C sing 1.35 N N
10 N2 C5 N C sing 1.46 N N
11 C2 C4 C C sing 1.51 N N
12 C2 C1 C C sing 1.53 N N
13 C4 O3 C O doub 1.21 N N
14 C5 C12 C C sing 1.51 N N
15 C8 N5 C N sing 1.47 N N
16 C1 C6 C C sing 1.53 N N
17 N5 C6 N C sing 1.47 N N
18 N5 C7 N C sing 1.47 N N
19 C12 O8 C O doub 1.21 N N
20 C12 N4 C N sing 1.35 N N
21 N4 O9 N O sing 1.42 N N
22 C7 C23 C C sing 1.51 N N
23 C23 C21 C C doub 1.38 N Y
24 C23 C31 C C sing 1.38 N Y
25 C21 C61 C C sing 1.38 N Y
26 C31 C41 C C doub 1.38 N Y
27 C61 C51 C C doub 1.38 N Y
28 C41 C51 C C sing 1.38 N Y
29 C5 H1 C H sing 1.09 N N
30 C6 H2 C H sing 1.09 N N
31 C11 H3 C H sing 1.09 N N
32 C11 H4 C H sing 1.09 N N
33 C11 H5 C H sing 1.09 N N
34 C7 H6 C H sing 1.09 N N
35 C7 H7 C H sing 1.09 N N
36 C8 H8 C H sing 1.09 N N
37 C8 H9 C H sing 1.09 N N
38 C10 H10 C H sing 1.09 N N
39 C10 H11 C H sing 1.09 N N
40 C10 H12 C H sing 1.09 N N
41 N1 H13 N H sing 0.97 N N
42 N2 H14 N H sing 0.97 N N
43 C1 H15 C H sing 1.09 N N
44 C2 H16 C H sing 1.09 N N
45 N4 H17 N H sing 0.97 N N
46 O4 H18 O H sing 0.97 N N
47 O9 H19 O H sing 0.97 N N
48 C21 H20 C H sing 1.08 N N
49 C31 H21 C H sing 1.08 N N
50 C41 H22 C H sing 1.08 N N
51 C51 H23 C H sing 1.08 N N
52 C61 H24 C H sing 1.08 N N
53 C6 H25 C H sing 1.09 N N
54 C1 H26 C H sing 1.09 N N



HXF : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
HXF 7e61 Open in New Window Bound ligand 1 1