Chemical Components in the PDB

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QDV : Summary

Code

QDV

One-letter code

X

Molecule name

tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate

Formula

C32 H38 N4 O3 S

Formal charge

0

Molecular weight

558.734 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4
Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4

IUPAC InChI

InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1

IUPAC InChI key

DCMGBSFQWSUWCW-LITSAYRRSA-N
QDV

wwPDB Information

Atom count

78 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-17

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned



QDV : Atoms of Molecule

Total Number of Atoms: 78
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -1.406 -1.452 0.118
2 C20 C C2 N N N 0 2.59 -0.428 0.839
3 C30 C C3 N Y N 0 8.104 0.768 0.849
4 C40 C C4 N Y N 0 -8.208 0.258 1.377
5 C01 C C5 N N N 0 -1.83 2.775 -2.395
6 C02 C C6 N N N 0 -3.179 2.995 -1.707
7 C03 C C7 N N N 0 -3.411 4.494 -1.507
8 C04 C C8 N N N 0 -4.296 2.418 -2.58
9 C06 C C9 N N N 0 -2.987 0.996 -0.418
10 C09 C C10 S N N 0 -2.765 -1.134 0.745
11 C12 C C11 R N N 0 1.411 -1.11 0.193
12 C13 C C12 N N N 0 1.66 -2.618 0.142
13 C14 C C13 N Y N 0 2.819 -2.905 -0.777
14 C15 C C14 N Y N 0 2.613 -2.993 -2.142
15 C16 C C15 N Y N 0 3.676 -3.256 -2.986
16 C17 C C16 N Y N 0 4.944 -3.432 -2.465
17 C18 C C17 N Y N 0 5.15 -3.344 -1.101
18 C19 C C18 N Y N 0 4.088 -3.076 -0.258
19 C23 C C19 N N N 0 4.81 0.569 0.726
20 C24 C C20 N N N 0 5.887 0.834 -0.329
21 C25 C C21 N Y N 0 7.065 1.516 0.317
22 C26 C C22 N Y N 0 7.124 2.895 0.386
23 C28 C C23 N Y N 0 9.152 2.82 1.476
24 C29 C C24 N Y N 0 9.165 1.439 1.439
25 C31 C C25 N N N 0 -3.872 -1.809 -0.067
26 C32 C C26 N Y N 0 -5.198 -1.599 0.618
27 C33 C C27 N Y N 0 -5.799 -2.443 1.472
28 C35 C C28 N Y N 0 -7.189 -0.686 1.302
29 C36 C C29 N Y N 0 -6.076 -0.434 0.479
30 C37 C C30 N Y N 0 -6.003 0.754 -0.25
31 C38 C C31 N Y N 0 -7.016 1.667 -0.161
32 C39 C C32 N Y N 0 -8.119 1.421 0.644
33 N08 N N1 N N N 0 -2.976 0.316 0.746
34 N22 N N2 N N N 0 3.665 -0.094 0.098
35 N27 N N3 N Y N 0 8.151 3.499 0.95
36 N34 N N4 N Y N 0 -6.989 -1.915 1.89
37 O05 O O1 N N N 0 -3.18 2.328 -0.417
38 O07 O O2 N N N 0 -2.822 0.406 -1.468
39 O21 O O3 N N N 0 2.57 -0.178 2.026
40 S11 S S1 N N N 0 -0.086 -0.776 1.162
41 H1 H H1 N N N 0 -1.288 -2.533 0.037
42 H2 H H2 N N N 0 -1.35 -1.004 -0.874
43 H3 H H3 N N N 0 8.085 -0.311 0.81
44 H4 H H4 N N N 0 -9.068 0.077 2.005
45 H5 H H5 N N N 0 -1.83 3.276 -3.363
46 H6 H H6 N N N 0 -1.035 3.186 -1.773
47 H7 H H7 N N N 0 -1.665 1.707 -2.537
48 H8 H H8 N N N 0 -4.373 4.65 -1.017
49 H9 H H9 N N N 0 -2.616 4.905 -0.885
50 H10 H H10 N N N 0 -3.411 4.994 -2.475
51 H11 H H11 N N N 0 -4.13 1.35 -2.723
52 H12 H H12 N N N 0 -5.257 2.575 -2.09
53 H13 H H13 N N N 0 -4.296 2.918 -3.548
54 H14 H H14 N N N 0 -2.789 -1.505 1.77
55 H15 H H15 N N N 0 1.281 -0.728 -0.819
56 H16 H H16 N N N 0 1.892 -2.982 1.143
57 H17 H H17 N N N 0 0.767 -3.122 -0.229
58 H18 H H18 N N N 0 1.622 -2.855 -2.548
59 H19 H H19 N N N 0 3.515 -3.325 -4.051
60 H20 H H20 N N N 0 5.774 -3.638 -3.124
61 H24 H H24 N N N 0 4.489 1.514 1.162
62 H21 H H21 N N N 0 6.141 -3.481 -0.695
63 H22 H H22 N N N 0 4.25 -3.003 0.808
64 H23 H H23 N N N 0 5.218 -0.073 1.507
65 H25 H H25 N N N 0 6.209 -0.111 -0.766
66 H26 H H26 N N N 0 5.479 1.475 -1.11
67 H27 H H27 N N N 0 6.319 3.485 -0.026
68 H28 H H28 N N N 0 9.975 3.349 1.934
69 H29 H H29 N N N 0 9.987 0.888 1.872
70 H30 H H30 N N N 0 -3.907 -1.375 -1.066
71 H31 H H31 N N N 0 -3.668 -2.877 -0.142
72 H32 H H32 N N N 0 -5.401 -3.398 1.782
73 H33 H H33 N N N 0 -5.15 0.95 -0.882
74 H34 H H34 N N N 0 -6.959 2.586 -0.726
75 H35 H H35 N N N 0 -8.911 2.152 0.704
76 H36 H H36 N N N 0 -3.107 0.787 1.584
77 H37 H H37 N N N 0 3.68 -0.294 -0.851
78 H38 H H38 N N N 0 -7.602 -2.342 2.51



QDV : 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 C39 C38 C C doub 1.39 N Y
2 C39 C40 C C sing 1.38 N Y
3 C38 C37 C C sing 1.37 N Y
4 C40 C35 C C doub 1.39 N Y
5 C37 C36 C C doub 1.4 N Y
6 C28 C29 C C doub 1.38 N Y
7 C28 N27 C N sing 1.32 N Y
8 C29 C30 C C sing 1.39 N Y
9 C35 C36 C C sing 1.41 N Y
10 C35 N34 C N sing 1.38 N Y
11 C36 C32 C C sing 1.47 N Y
12 N27 C26 N C doub 1.32 N Y
13 N34 C33 N C sing 1.37 N Y
14 C32 C31 C C sing 1.51 N N
15 C32 C33 C C doub 1.34 N Y
16 C30 C25 C C doub 1.39 N Y
17 C31 C09 C C sing 1.53 N N
18 C26 C25 C C sing 1.38 N Y
19 C25 C24 C C sing 1.51 N N
20 C09 N08 C N sing 1.47 N N
21 C09 C10 C C sing 1.53 N N
22 S11 C10 S C sing 1.81 N N
23 S11 C12 S C sing 1.81 N N
24 N08 C06 N C sing 1.35 N N
25 O07 C06 O C doub 1.22 N N
26 N22 C23 N C sing 1.46 N N
27 N22 C20 N C sing 1.35 N N
28 C24 C23 C C sing 1.53 N N
29 C06 O05 C O sing 1.35 N N
30 C12 C20 C C sing 1.51 N N
31 C12 C13 C C sing 1.53 N N
32 C03 C02 C C sing 1.53 N N
33 C20 O21 C O doub 1.21 N N
34 O05 C02 O C sing 1.45 N N
35 C13 C14 C C sing 1.51 N N
36 C02 C04 C C sing 1.53 N N
37 C02 C01 C C sing 1.53 N N
38 C15 C14 C C doub 1.38 N Y
39 C15 C16 C C sing 1.38 N Y
40 C14 C19 C C sing 1.38 N Y
41 C16 C17 C C doub 1.38 N Y
42 C19 C18 C C doub 1.38 N Y
43 C17 C18 C C sing 1.38 N Y
44 C10 H1 C H sing 1.09 N N
45 C10 H2 C H sing 1.09 N N
46 C30 H3 C H sing 1.08 N N
47 C40 H4 C H sing 1.08 N N
48 C01 H5 C H sing 1.09 N N
49 C01 H6 C H sing 1.09 N N
50 C01 H7 C H sing 1.09 N N
51 C03 H8 C H sing 1.09 N N
52 C03 H9 C H sing 1.09 N N
53 C03 H10 C H sing 1.09 N N
54 C04 H11 C H sing 1.09 N N
55 C04 H12 C H sing 1.09 N N
56 C04 H13 C H sing 1.09 N N
57 C09 H14 C H sing 1.09 N N
58 C12 H15 C H sing 1.09 N N
59 C13 H16 C H sing 1.09 N N
60 C13 H17 C H sing 1.09 N N
61 C15 H18 C H sing 1.08 N N
62 C16 H19 C H sing 1.08 N N
63 C17 H20 C H sing 1.08 N N
64 C18 H21 C H sing 1.08 N N
65 C19 H22 C H sing 1.08 N N
66 C23 H23 C H sing 1.09 N N
67 C23 H24 C H sing 1.09 N N
68 C24 H25 C H sing 1.09 N N
69 C24 H26 C H sing 1.09 N N
70 C26 H27 C H sing 1.08 N N
71 C28 H28 C H sing 1.08 N N
72 C29 H29 C H sing 1.08 N N
73 C31 H30 C H sing 1.09 N N
74 C31 H31 C H sing 1.09 N N
75 C33 H32 C H sing 1.08 N N
76 C37 H33 C H sing 1.08 N N
77 C38 H34 C H sing 1.08 N N
78 C39 H35 C H sing 1.08 N N
79 N08 H36 N H sing 0.97 N N
80 N22 H37 N H sing 0.97 N N
81 N34 H38 N H sing 0.97 N N



QDV : Used in PDB Entries

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