Chemical Components in the PDB

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FVE : Summary

Code

FVE

One-letter code

X

Molecule name

(1S,2S)-1-hydroxy-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-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-2-{[N-({[7-(methanesulfonyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[(7-methylsulfonyl-7-azaspiro[3.5]nonan-2-yl)oxycarbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C23 H40 N4 O10 S2

Formal charge

0

Molecular weight

596.715 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)OC1CC2(CCN(CC2)S(C)(=O)=O)C1)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[CH](C[CH]3CCNC3=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)CCN(CC3)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OC1CC2(CCN(CC2)[S](C)(=O)=O)C1)C(=O)N[C@@H](C[C@@H]3CCNC3=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)CCN(CC3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C23H40N4O10S2/c1-14(2)10-17(20(29)25-18(21(30)39(34,35)36)11-15-4-7-24-19(15)28)26-22(31)37-16-12-23(13-16)5-8-27(9-6-23)38(3,32)33/h14-18,21,30H,4-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,31)(H,34,35,36)/t15-,17-,18-,21-/m0/s1

IUPAC InChI key

DXHKTWBJEAVWSD-DBSRCYSRSA-N
FVE

wwPDB Information

Atom count

79 (39 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



FVE : Atoms of Molecule

Total Number of Atoms: 79
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C13 C C1 S N N 0 -3.911 -1.552 1.888
2 C14 C C2 N N N 0 -4.68 -2.19 3.023
3 C16 C C3 N N N 0 -2.984 -3.682 2.482
4 C17 C C4 N N N 0 -3.092 -2.716 1.282
5 C19 C C5 S N N 0 -5.034 0.214 -1.345
6 O22 O O1 N N N 0 2.57 1.928 0.175
7 N28 N N1 N N N 0 6.692 -1.039 -0.135
8 C31 C C6 N N N 0 7.62 -3.622 -0.109
9 C33 C C7 N N N 0 7.184 -0.243 0.997
10 C34 C C8 N N N 0 6.861 1.234 0.739
11 C35 C C9 N N N 0 4.898 2.83 0.348
12 C12 C C10 N N N 0 -4.873 -0.975 0.847
13 C23 C C11 N N N 0 3.625 2.362 1.073
14 C24 C C12 N N N 0 4.465 1.206 1.641
15 C26 C C13 N N N 0 4.942 0.533 -0.783
16 C27 C C14 N N N 0 5.277 -0.938 -0.515
17 C02 C C15 N N N 0 1.302 2.096 0.594
18 C04 C C16 S N N 0 -1.103 1.996 0.215
19 C05 C C17 N N N 0 -1.513 3.379 -0.296
20 C06 C C18 N N N 0 -2.953 3.673 0.128
21 C07 C C19 N N N 0 -3.028 3.76 1.654
22 C08 C C20 N N N 0 -3.403 5.003 -0.481
23 C09 C C21 N N N 0 -2.022 0.953 -0.366
24 C11 C C22 S N N 0 -4.072 -0.363 -0.304
25 C25 C C23 N N N 0 5.375 1.373 0.417
26 N03 N N2 N N N 0 0.276 1.714 -0.192
27 N10 N N3 N N N 0 -3.214 0.706 0.213
28 N15 N N4 N N N 0 -4.143 -3.383 3.332
29 O01 O O2 N N N 0 1.082 2.592 1.682
30 O18 O O3 N N N 0 -5.64 -1.697 3.575
31 O20 O O4 N N N 0 -4.29 0.906 -2.349
32 O21 O O5 N N N 0 -1.689 0.335 -1.356
33 O30 O O6 N N N 0 7.135 -2.128 -2.266
34 O32 O O7 N N N 0 9.0 -1.443 -0.792
35 S29 S S1 N N N 0 7.719 -2.031 -0.974
36 H1 H H1 N N N 0 -3.247 -0.775 2.266
37 H2 H H2 N N N 0 -3.024 -4.716 2.139
38 H3 H H3 N N N 0 -2.059 -3.503 3.03
39 H4 H H4 N N N 0 -3.628 -3.18 0.454
40 H5 H H5 N N N 0 -2.106 -2.376 0.965
41 H6 H H6 N N N 0 -5.721 0.907 -0.859
42 H8 H H8 N N N 0 8.272 -4.344 -0.6
43 H9 H H9 N N N 0 7.934 -3.493 0.926
44 H10 H H10 N N N 0 6.592 -3.986 -0.134
45 H11 H H11 N N N 0 6.693 -0.569 1.914
46 H12 H H12 N N N 0 8.262 -0.37 1.092
47 H13 H H13 N N N 0 7.099 1.819 1.627
48 H14 H H14 N N N 0 7.452 1.594 -0.104
49 H15 H H15 N N N 0 4.718 3.183 -0.668
50 H16 H H16 N N N 0 5.507 3.518 0.934
51 H17 H H17 N N N 0 -5.511 -1.771 0.462
52 H18 H H18 N N N 0 -5.49 -0.206 1.31
53 H19 H H19 N N N 0 3.273 3.062 1.832
54 H20 H H20 N N N 0 4.955 1.444 2.585
55 H21 H H21 N N N 0 3.936 0.253 1.668
56 H22 H H22 N N N 0 5.471 0.871 -1.674
57 H23 H H23 N N N 0 3.868 0.641 -0.935
58 H24 H H24 N N N 0 5.098 -1.524 -1.416
59 H25 H H25 N N N 0 4.653 -1.313 0.297
60 H26 H H26 N N N 0 -1.173 1.976 1.303
61 H27 H H27 N N N 0 -0.849 4.133 0.125
62 H28 H H28 N N N 0 -1.443 3.399 -1.384
63 H29 H H29 N N N 0 -3.606 2.874 -0.222
64 H30 H H30 N N N 0 -2.429 4.602 2.0
65 H31 H H31 N N N 0 -4.064 3.901 1.96
66 H32 H H32 N N N 0 -2.643 2.838 2.09
67 H33 H H33 N N N 0 -3.35 4.941 -1.568
68 H34 H H34 N N N 0 -4.429 5.212 -0.178
69 H35 H H35 N N N 0 -2.75 5.802 -0.13
70 H36 H H36 N N N 0 -3.454 -1.133 -0.767
71 H37 H H37 N N N 0 0.45 1.252 -1.027
72 H38 H H38 N N N 0 -3.503 1.236 0.972
73 H39 H H39 N N N 0 -4.478 -3.971 4.026
74 H40 H H40 N N N 0 -3.761 1.641 -2.011
75 S1 S S2 N N Y 0 -5.975 -1.134 -2.111
76 O2 O O8 N N N 0 -5.122 -2.23 -2.413
77 O3 O O9 N N N 0 -6.871 -1.654 -0.995
78 O1 O O10 N N N 0 -6.882 -0.623 -3.078
79 H7 H H7 N N N 0 -7.442 -2.388 -1.259



FVE : Chemical Bonds

Total Number of Bonds: 81
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C31 S29 C S sing 1.81 N N
2 C07 C06 C C sing 1.53 N N
3 C27 C26 C C sing 1.53 N N
4 C27 N28 C N sing 1.47 N N
5 S29 O30 S O doub 1.42 N N
6 S29 N28 S N sing 1.66 N N
7 S29 O32 S O doub 1.42 N N
8 C26 C25 C C sing 1.53 N N
9 C06 C08 C C sing 1.53 N N
10 C06 C05 C C sing 1.53 N N
11 N28 C33 N C sing 1.47 N N
12 C25 C35 C C sing 1.53 N N
13 C25 C34 C C sing 1.53 N N
14 C25 C24 C C sing 1.53 N N
15 C05 C04 C C sing 1.53 N N
16 C33 C34 C C sing 1.53 N N
17 C35 C23 C C sing 1.54 N N
18 C24 C23 C C sing 1.54 N N
19 N03 C04 N C sing 1.47 N N
20 N03 C02 N C sing 1.35 N N
21 O22 C23 O C sing 1.45 N N
22 O22 C02 O C sing 1.35 N N
23 C04 C09 C C sing 1.51 N N
24 C02 O01 C O doub 1.22 N N
25 C09 O21 C O doub 1.21 N N
26 C09 N10 C N sing 1.35 N N
27 N10 C11 N C sing 1.46 N N
28 C11 C19 C C sing 1.53 N N
29 C11 C12 C C sing 1.53 N N
30 C19 O20 C O sing 1.43 N N
31 C12 C13 C C sing 1.53 N N
32 C13 C17 C C sing 1.55 N N
33 C13 C14 C C sing 1.51 N N
34 C17 C16 C C sing 1.54 N N
35 C14 O18 C O doub 1.21 N N
36 C14 N15 C N sing 1.34 N N
37 C16 N15 C N sing 1.47 N N
38 C13 H1 C H sing 1.09 N N
39 C16 H2 C H sing 1.09 N N
40 C16 H3 C H sing 1.09 N N
41 C17 H4 C H sing 1.09 N N
42 C17 H5 C H sing 1.09 N N
43 C19 H6 C H sing 1.09 N N
44 C31 H8 C H sing 1.09 N N
45 C31 H9 C H sing 1.09 N N
46 C31 H10 C H sing 1.09 N N
47 C33 H11 C H sing 1.09 N N
48 C33 H12 C H sing 1.09 N N
49 C34 H13 C H sing 1.09 N N
50 C34 H14 C H sing 1.09 N N
51 C35 H15 C H sing 1.09 N N
52 C35 H16 C H sing 1.09 N N
53 C12 H17 C H sing 1.09 N N
54 C12 H18 C H sing 1.09 N N
55 C23 H19 C H sing 1.09 N N
56 C24 H20 C H sing 1.09 N N
57 C24 H21 C H sing 1.09 N N
58 C26 H22 C H sing 1.09 N N
59 C26 H23 C H sing 1.09 N N
60 C27 H24 C H sing 1.09 N N
61 C27 H25 C H sing 1.09 N N
62 C04 H26 C H sing 1.09 N N
63 C05 H27 C H sing 1.09 N N
64 C05 H28 C H sing 1.09 N N
65 C06 H29 C H sing 1.09 N N
66 C07 H30 C H sing 1.09 N N
67 C07 H31 C H sing 1.09 N N
68 C07 H32 C H sing 1.09 N N
69 C08 H33 C H sing 1.09 N N
70 C08 H34 C H sing 1.09 N N
71 C08 H35 C H sing 1.09 N N
72 C11 H36 C H sing 1.09 N N
73 N03 H37 N H sing 0.97 N N
74 N10 H38 N H sing 0.97 N N
75 N15 H39 N H sing 0.97 N N
76 O20 H40 O H sing 0.97 N N
77 C19 S1 C S sing 1.81 N N
78 S1 O2 S O doub 1.42 N N
79 S1 O3 S O sing 1.52 N N
80 S1 O1 S O doub 1.42 N N
81 O3 H7 O H sing 0.97 N N



FVE : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
FVE 7t40 Open in New Window Bound ligand 1 1
FVE 7t49 Open in New Window Bound ligand 2 1