Chemical Components in the PDB

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FN2 : Summary

Code

FN2

One-letter code

X

Molecule name

(1S,2S)-1-hydroxy-2-[(N-{[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[2-(phenylacetyl)-2-azaspiro[3.3]heptan-6-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-(2-phenylethanoyl)-2-azaspiro[3.3]heptan-6-yl]oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C28 H40 N4 O9 S

Formal charge

0

Molecular weight

608.704 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Cc1ccccc1)N1CC2(CC(C2)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O)C1
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[CH](C[CH]4CCNC4=O)[CH](O)[S](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC1CC2(C1)CN(C2)C(=O)Cc3ccccc3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OC2CC3(C2)CN(C3)C(=O)Cc4ccccc4

IUPAC InChI

InChI=1S/C28H40N4O9S/c1-17(2)10-21(25(35)30-22(26(36)42(38,39)40)12-19-8-9-29-24(19)34)31-27(37)41-20-13-28(14-20)15-32(16-28)23(33)11-18-6-4-3-5-7-18/h3-7,17,19-22,26,36H,8-16H2,1-2H3,(H,29,34)(H,30,35)(H,31,37)(H,38,39,40)/t19-,21-,22-,26-/m0/s1

IUPAC InChI key

BUKWXURASAKBCJ-IFXCNKOCSA-N
FN2

wwPDB Information

Atom count

82 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-15

Last modified at

2021-12-17

Status

Released

Obsoleted

Not Assigned



FN2 : Atoms of Molecule

Total Number of Atoms: 82
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C14 C C1 N N N 0 4.991 2.7 0.788
2 C13 C C2 S N N 0 6.046 2.884 -0.28
3 C12 C C3 N N N 0 6.623 1.531 -0.701
4 C11 C C4 S N N 0 5.538 0.711 -1.403
5 C16 C C5 N N N 0 6.902 3.414 1.897
6 C17 C C6 N N N 0 7.133 3.745 0.406
7 C19 C C7 S N N 0 6.159 -0.556 -1.995
8 C23 C C8 N N N 0 -2.634 -0.428 0.211
9 C24 C C9 N N N 0 -3.832 0.033 -0.639
10 C25 C C10 N N N 0 -4.676 -0.943 0.18
11 C26 C C11 N N N 0 -5.92 -1.608 -0.412
12 C28 C C12 N N N 0 -7.92 -0.083 0.267
13 C02 C C13 N N N 0 -0.25 -0.389 0.09
14 C04 C C14 S N N 0 2.184 -0.302 0.14
15 C05 C C15 N N N 0 2.603 -1.579 0.872
16 C06 C C16 N N N 0 1.583 -1.896 1.968
17 C07 C C17 N N N 0 1.933 -3.237 2.617
18 C08 C C18 N N N 0 1.614 -0.793 3.028
19 C09 C C19 N N N 0 3.249 0.079 -0.856
20 C37 C C20 N N N 0 -5.568 -0.456 1.324
21 C38 C C21 N N N 0 -3.402 -1.741 0.452
22 N03 N N1 N N N 0 0.92 -0.534 -0.563
23 N10 N N2 N N N 0 4.503 0.341 -0.435
24 N15 N N3 N N N 0 5.495 3.009 1.995
25 N27 N N4 N N N 0 -6.688 -0.62 0.374
26 O01 O O1 N N N 0 -0.257 -0.066 1.262
27 O18 O O2 N N N 0 3.853 2.332 0.584
28 O20 O O3 N N N 0 7.247 -0.199 -2.849
29 O21 O O4 N N N 0 2.979 0.149 -2.036
30 O22 O O5 N N N 0 -1.413 -0.603 -0.555
31 SG S S1 N N Y 0 6.767 -1.615 -0.653
32 H1 H H1 N N N 0 5.63 3.405 -1.141
33 H2 H H2 N N N 0 7.458 1.688 -1.384
34 H3 H H3 N N N 0 6.971 0.993 0.181
35 H4 H H4 N N N 0 5.094 1.304 -2.202
36 H5 H H5 N N N 0 7.553 2.597 2.207
37 H6 H H6 N N N 0 7.086 4.296 2.511
38 H7 H H7 N N N 0 8.13 3.44 0.088
39 H8 H H8 N N N 0 6.97 4.805 0.211
40 H9 H H9 N N N 0 5.407 -1.095 -2.57
41 H10 H H10 N N N 0 -2.486 0.164 1.113
42 H11 H H11 N N N 0 -4.1 1.078 -0.486
43 H12 H H12 N N N 0 -3.752 -0.236 -1.692
44 H13 H H13 N N N 0 -6.016 -1.483 -1.49
45 H14 H H14 N N N 0 -6.064 -2.639 -0.088
46 H18 H H18 N N N 0 2.056 0.505 0.861
47 H19 H H19 N N N 0 2.645 -2.406 0.164
48 H20 H H20 N N N 0 3.586 -1.434 1.321
49 H21 H H21 N N N 0 0.586 -1.952 1.531
50 H22 H H22 N N N 0 2.93 -3.18 3.053
51 H23 H H23 N N N 0 1.207 -3.462 3.398
52 H24 H H24 N N N 0 1.911 -4.022 1.862
53 H25 H H25 N N N 0 2.611 -0.736 3.464
54 H26 H H26 N N N 0 1.365 0.162 2.565
55 H27 H H27 N N N 0 0.888 -1.019 3.808
56 H28 H H28 N N N 0 -5.607 -1.138 2.173
57 H29 H H29 N N N 0 -5.385 0.579 1.615
58 H30 H H30 N N N 0 -3.2 -2.51 -0.294
59 H31 H H31 N N N 0 -3.327 -2.11 1.474
60 H32 H H32 N N N 0 0.925 -0.793 -1.498
61 H33 H H33 N N N 0 4.719 0.285 0.509
62 H34 H H34 N N N 0 4.994 2.969 2.825
63 H36 H H36 N N N 0 6.995 0.368 -3.591
64 O1 O O6 N N Y 0 7.68 -0.903 0.17
65 O2 O O7 N N Y 0 5.552 -1.834 0.238
66 O3 O O8 N N Y 0 7.08 -2.911 -1.143
67 H35 H H35 N N Y 0 5.725 -2.391 1.009
68 C1 C C22 N N N 0 -8.826 -0.494 -0.864
69 C2 C C23 N Y N 0 -10.134 0.247 -0.756
70 C3 C C24 N Y N 0 -10.289 1.469 -1.382
71 C4 C C25 N Y N 0 -11.489 2.149 -1.283
72 C5 C C26 N Y N 0 -12.533 1.606 -0.557
73 C6 C C27 N Y N 0 -12.377 0.384 0.069
74 C7 C C28 N Y N 0 -11.179 -0.298 -0.034
75 H17 H H17 N N N 0 -8.351 -0.255 -1.816
76 H37 H H37 N N N 0 -9.011 -1.567 -0.81
77 H38 H H38 N N N 0 -9.474 1.893 -1.949
78 H39 H H39 N N N 0 -11.611 3.104 -1.771
79 H40 H H40 N N N 0 -13.47 2.138 -0.479
80 H41 H H41 N N N 0 -13.193 -0.04 0.636
81 H42 H H42 N N N 0 -11.058 -1.253 0.454
82 O4 O O9 N N N 0 -8.299 0.732 1.082



FN2 : Chemical Bonds

Total Number of Bonds: 85
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O18 C14 O C doub 1.21 N N
2 C37 C25 C C sing 1.53 N N
3 C37 N27 C N sing 1.48 N N
4 C38 C23 C C sing 1.54 N N
5 C38 C25 C C sing 1.53 N N
6 C23 C24 C C sing 1.54 N N
7 C23 O22 C O sing 1.45 N N
8 C14 N15 C N sing 1.34 N N
9 C14 C13 C C sing 1.51 N N
10 C24 C25 C C sing 1.53 N N
11 C25 C26 C C sing 1.53 N N
12 N15 C16 N C sing 1.47 N N
13 O01 C02 O C doub 1.22 N N
14 N27 C28 N C sing 1.35 N N
15 N27 C26 N C sing 1.48 N N
16 C13 C12 C C sing 1.53 N N
17 C13 C17 C C sing 1.55 N N
18 O22 C02 O C sing 1.35 N N
19 C02 N03 C N sing 1.35 N N
20 C16 C17 C C sing 1.54 N N
21 C12 C11 C C sing 1.53 N N
22 C07 C06 C C sing 1.53 N N
23 N03 C04 N C sing 1.46 N N
24 SG C19 S C sing 1.81 N N
25 N10 C11 N C sing 1.46 N N
26 N10 C09 N C sing 1.35 N N
27 C04 C09 C C sing 1.51 N N
28 C04 C05 C C sing 1.53 N N
29 C11 C19 C C sing 1.53 N N
30 C06 C05 C C sing 1.53 N N
31 C06 C08 C C sing 1.53 N N
32 C09 O21 C O doub 1.21 N N
33 C19 O20 C O sing 1.43 N N
34 C13 H1 C H sing 1.09 N N
35 C12 H2 C H sing 1.09 N N
36 C12 H3 C H sing 1.09 N N
37 C11 H4 C H sing 1.09 N N
38 C16 H5 C H sing 1.09 N N
39 C16 H6 C H sing 1.09 N N
40 C17 H7 C H sing 1.09 N N
41 C17 H8 C H sing 1.09 N N
42 C19 H9 C H sing 1.09 N N
43 C23 H10 C H sing 1.09 N N
44 C24 H11 C H sing 1.09 N N
45 C24 H12 C H sing 1.09 N N
46 C26 H13 C H sing 1.09 N N
47 C26 H14 C H sing 1.09 N N
48 C04 H18 C H sing 1.09 N N
49 C05 H19 C H sing 1.09 N N
50 C05 H20 C H sing 1.09 N N
51 C06 H21 C H sing 1.09 N N
52 C07 H22 C H sing 1.09 N N
53 C07 H23 C H sing 1.09 N N
54 C07 H24 C H sing 1.09 N N
55 C08 H25 C H sing 1.09 N N
56 C08 H26 C H sing 1.09 N N
57 C08 H27 C H sing 1.09 N N
58 C37 H28 C H sing 1.09 N N
59 C37 H29 C H sing 1.09 N N
60 C38 H30 C H sing 1.09 N N
61 C38 H31 C H sing 1.09 N N
62 N03 H32 N H sing 0.97 N N
63 N10 H33 N H sing 0.97 N N
64 N15 H34 N H sing 0.97 N N
65 O20 H36 O H sing 0.97 N N
66 SG O1 S O doub 1.42 N N
67 SG O2 S O sing 1.52 N N
68 SG O3 S O doub 1.42 N N
69 O2 H35 O H sing 0.97 N N
70 C28 C1 C C sing 1.51 N N
71 C1 C2 C C sing 1.51 N N
72 C2 C3 C C sing 1.38 N Y
73 C3 C4 C C doub 1.38 N Y
74 C4 C5 C C sing 1.38 N Y
75 C5 C6 C C doub 1.38 N Y
76 C6 C7 C C sing 1.38 N Y
77 C7 C2 C C doub 1.38 N Y
78 C1 H17 C H sing 1.09 N N
79 C1 H37 C H sing 1.09 N N
80 C3 H38 C H sing 1.08 N N
81 C4 H39 C H sing 1.08 N N
82 C5 H40 C H sing 1.08 N N
83 C6 H41 C H sing 1.08 N N
84 C7 H42 C H sing 1.08 N N
85 C28 O4 C O doub 1.21 N N



FN2 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
FN2 7t43 Open in New Window Bound ligand 2 1