Chemical Components in the PDB

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VM0 : Summary

Code

VM0

One-letter code

X

Molecule name

(1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-2-[[(2~{S})-2-[[2-(3-chlorophenyl)sulfanyl-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Formula

C24 H36 Cl N3 O8 S2

Formal charge

0

Molecular weight

594.141 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)CC(NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=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)OCC(C)(C)Sc2cccc(c2)Cl
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=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)OCC(C)(C)Sc2cccc(c2)Cl

IUPAC InChI

InChI=1S/C24H36ClN3O8S2/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1

IUPAC InChI key

MOYGJNHMYWCTOO-BCSOYYNPSA-N
VM0

wwPDB Information

Atom count

74 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-30

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned



VM0 : Atoms of Molecule

Total Number of Atoms: 74
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C31 C C1 N Y N 0 9.533 0.542 -1.948
2 C32 C C2 N Y N 0 9.262 0.805 -0.616
3 C34 C C3 N Y N 0 8.226 0.15 0.022
4 N10 N N1 N N N 0 -3.647 0.01 0.657
5 N15 N N2 N N N 0 -6.877 -3.589 -1.379
6 C11 C C4 S N N 0 -4.758 0.494 -0.167
7 C13 C C5 S N N 0 -5.557 -1.844 -0.536
8 C14 C C6 N N N 0 -6.673 -2.834 -0.286
9 C12 C C7 N N N 0 -5.949 -0.456 -0.027
10 S2 S S1 N N Y 0 -6.419 2.563 -0.829
11 C16 C C8 N N N 0 -5.948 -3.226 -2.457
12 C17 C C9 N N N 0 -5.392 -1.838 -2.072
13 C19 C C10 S N N 0 -5.164 1.894 0.296
14 C24 C C11 N N N 0 4.695 -0.586 -0.265
15 C23 C C12 N N N 0 3.469 -1.115 0.481
16 C28 C C13 N Y N 0 7.457 -0.774 -0.676
17 C29 C C14 N Y N 0 7.733 -1.036 -2.012
18 C30 C C15 N Y N 0 8.767 -0.373 -2.645
19 C25 C C16 N N N 0 4.435 -0.634 -1.772
20 C26 C C17 N N N 0 4.966 0.859 0.159
21 O18 O O1 N N N 0 -7.295 -2.933 0.751
22 C02 C C18 N N N 0 1.147 -0.626 0.742
23 C04 C C19 S N N 0 -1.233 -0.268 1.119
24 C05 C C20 N N N 0 -1.314 0.369 2.508
25 C06 C C21 N N N 0 -0.23 -0.23 3.407
26 C07 C C22 N N N 0 -0.229 0.493 4.755
27 C08 C C23 N N N 0 -0.514 -1.717 3.626
28 C09 C C24 N N N 0 -2.375 0.231 0.271
29 N03 N N3 N N N 0 0.038 0.096 0.488
30 O01 O O2 N N N 0 1.093 -1.579 1.494
31 O20 O O3 N N N 0 -4.018 2.748 0.294
32 O21 O O4 N N N 0 -2.149 0.83 -0.759
33 O22 O O5 N N N 0 2.316 -0.292 0.162
34 S27 S S2 N N N 0 6.136 -1.613 0.133
35 CL33 CL CL1 N N N 0 10.223 1.96 0.253
36 H1 H H1 N N N 0 10.344 1.055 -2.444
37 H2 H H2 N N N 0 8.014 0.355 1.061
38 H3 H H3 N N N 0 -3.828 -0.47 1.48
39 H4 H H4 N N N 0 -7.548 -4.286 -1.447
40 H5 H H5 N N N 0 -4.445 0.533 -1.211
41 H6 H H6 N N N 0 -4.636 -2.179 -0.059
42 H7 H H7 N N N 0 -6.239 -0.522 1.022
43 H8 H H8 N N N 0 -6.787 -0.076 -0.612
44 H10 H H10 N N N 0 -5.138 -3.954 -2.517
45 H11 H H11 N N N 0 -6.477 -3.17 -3.408
46 H12 H H12 N N N 0 -5.985 -1.041 -2.521
47 H13 H H13 N N N 0 -4.343 -1.746 -2.353
48 H14 H H14 N N N 0 -5.573 1.839 1.305
49 H15 H H15 N N N 0 3.276 -2.144 0.179
50 H16 H H16 N N N 0 3.654 -1.08 1.555
51 H17 H H17 N N N 0 7.138 -1.754 -2.557
52 H18 H H18 N N N 0 8.981 -0.576 -3.684
53 H19 H H19 N N N 0 3.618 0.043 -2.022
54 H20 H H20 N N N 0 5.335 -0.33 -2.306
55 H21 H H21 N N N 0 4.167 -1.65 -2.062
56 H22 H H22 N N N 0 5.241 0.882 1.214
57 H23 H H23 N N N 0 5.782 1.266 -0.438
58 H24 H H24 N N N 0 4.068 1.458 0.004
59 H25 H H25 N N N 0 -1.296 -1.352 1.212
60 H26 H H26 N N N 0 -1.163 1.445 2.424
61 H27 H H27 N N N 0 -2.295 0.173 2.941
62 H28 H H28 N N N 0 0.743 -0.112 2.931
63 H29 H H29 N N N 0 -1.202 0.375 5.231
64 H30 H H30 N N N 0 0.543 0.067 5.396
65 H31 H H31 N N N 0 -0.027 1.553 4.599
66 H32 H H32 N N N 0 -1.487 -1.835 4.102
67 H33 H H33 N N N 0 -0.514 -2.232 2.665
68 H34 H H34 N N N 0 0.258 -2.144 4.266
69 H35 H H35 N N N 0 0.082 0.857 -0.112
70 H36 H H36 N N N 0 -3.305 2.451 0.875
71 O1 O O6 N N Y 0 -6.058 2.317 -2.182
72 O2 O O7 N N Y 0 -7.641 1.685 -0.601
73 O3 O O8 N N Y 0 -6.832 3.855 -0.405
74 H9 H H9 N N Y 0 -8.405 1.926 -1.142



VM0 : Chemical Bonds

Total Number of Bonds: 75
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C30 C31 C C doub 1.38 N Y
2 C30 C29 C C sing 1.38 N Y
3 C31 C32 C C sing 1.38 N Y
4 C29 C28 C C doub 1.39 N Y
5 C32 CL33 C CL sing 1.74 N N
6 C32 C34 C C doub 1.38 N Y
7 C28 C34 C C sing 1.39 N Y
8 C28 S27 C S sing 1.76 N N
9 C26 C24 C C sing 1.53 N N
10 S27 C24 S C sing 1.81 N N
11 C24 C23 C C sing 1.53 N N
12 C24 C25 C C sing 1.53 N N
13 O22 C23 O C sing 1.45 N N
14 O22 C02 O C sing 1.35 N N
15 C16 N15 C N sing 1.47 N N
16 C16 C17 C C sing 1.54 N N
17 C02 N03 C N sing 1.35 N N
18 C02 O01 C O doub 1.22 N N
19 N03 C04 N C sing 1.46 N N
20 N15 C14 N C sing 1.34 N N
21 O21 C09 O C doub 1.21 N N
22 C17 C13 C C sing 1.54 N N
23 C13 C14 C C sing 1.51 N N
24 C13 C12 C C sing 1.53 N N
25 C09 C04 C C sing 1.51 N N
26 C09 N10 C N sing 1.35 N N
27 C14 O18 C O doub 1.21 N N
28 C04 C05 C C sing 1.53 N N
29 C06 C05 C C sing 1.53 N N
30 C06 C08 C C sing 1.53 N N
31 C06 C07 C C sing 1.53 N N
32 N10 C11 N C sing 1.47 N N
33 C11 C12 C C sing 1.53 N N
34 C11 C19 C C sing 1.53 N N
35 C19 O20 C O sing 1.43 N N
36 C19 S2 C S sing 1.81 N N
37 C31 H1 C H sing 1.08 N N
38 C34 H2 C H sing 1.08 N N
39 N10 H3 N H sing 0.97 N N
40 N15 H4 N H sing 0.97 N N
41 C11 H5 C H sing 1.09 N N
42 C13 H6 C H sing 1.09 N N
43 C12 H7 C H sing 1.09 N N
44 C12 H8 C H sing 1.09 N N
45 C16 H10 C H sing 1.09 N N
46 C16 H11 C H sing 1.09 N N
47 C17 H12 C H sing 1.09 N N
48 C17 H13 C H sing 1.09 N N
49 C19 H14 C H sing 1.09 N N
50 C23 H15 C H sing 1.09 N N
51 C23 H16 C H sing 1.09 N N
52 C29 H17 C H sing 1.08 N N
53 C30 H18 C H sing 1.08 N N
54 C25 H19 C H sing 1.09 N N
55 C25 H20 C H sing 1.09 N N
56 C25 H21 C H sing 1.09 N N
57 C26 H22 C H sing 1.09 N N
58 C26 H23 C H sing 1.09 N N
59 C26 H24 C H sing 1.09 N N
60 C04 H25 C H sing 1.09 N N
61 C05 H26 C H sing 1.09 N N
62 C05 H27 C H sing 1.09 N N
63 C06 H28 C H sing 1.09 N N
64 C07 H29 C H sing 1.09 N N
65 C07 H30 C H sing 1.09 N N
66 C07 H31 C H sing 1.09 N N
67 C08 H32 C H sing 1.09 N N
68 C08 H33 C H sing 1.09 N N
69 C08 H34 C H sing 1.09 N N
70 N03 H35 N H sing 0.97 N N
71 O20 H36 O H sing 0.97 N N
72 S2 O1 S O doub 1.42 N N
73 S2 O2 S O sing 1.52 N N
74 S2 O3 S O doub 1.42 N N
75 O2 H9 O H sing 0.97 N N



VM0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
VM0 8e61 Open in New Window Bound ligand 2 1