Chemical Components in the PDB

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7J1 : Summary

Code

7J1

One-letter code

X

Molecule name

(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)
OpenEye OEToolkits 2.0.6 (2~{S})-~{N}-[(2~{S})-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxidanylidene-propan-2-yl]-4-oxidanylidene-2-(3-phenylpropanoylamino)-4-pyrrol-1-yl-butanamide

Formula

C32 H34 N4 O5

Formal charge

0

Molecular weight

554.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
SMILES CACTVS 3.385 COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
SMILES OpenEye OEToolkits 2.0.6 COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4
Canonical SMILES CACTVS 3.385 COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.6 COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4

IUPAC InChI

InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

IUPAC InChI key

MQUOXGJRURBMAU-NSOVKSMOSA-N

Has sub-components

7C9 , 7CD
7J1

wwPDB Information

Atom count

75 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-31

Last modified at

2017-01-06

Status

Released

Obsoleted

Not Assigned



7J1 : Atoms of Molecule

Total Number of Atoms: 75
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C32 C C24 N N N 0 -3.834 0.653 0.345
2 O41 O O5 N N N 0 -3.379 1.098 1.377
3 C33 C C25 N N N 0 -5.026 1.312 -0.299
4 C34 C C26 N N N 0 -5.464 2.51 0.545
5 C35 C C27 N Y N 0 -6.657 3.169 -0.098
6 C36 C C28 N Y N 0 -7.935 2.762 0.235
7 C37 C C29 N Y N 0 -9.029 3.366 -0.356
8 C38 C C30 N Y N 0 -8.845 4.378 -1.279
9 C39 C C31 N Y N 0 -7.567 4.786 -1.612
10 C40 C C32 N Y N 0 -6.473 4.185 -1.018
11 N31 N N4 N N N 0 -3.269 -0.427 -0.23
12 C22 C C22 S N N 0 -2.047 -1.004 0.337
13 C23 C C23 N N N 0 -1.915 -2.461 -0.112
14 C24 C C15 N N N 0 -3.036 -3.273 0.482
15 O30 O O4 N N N 0 -3.801 -2.765 1.267
16 N25 N N3 N Y N 0 -3.187 -4.568 0.137
17 C29 C C14 N Y N 0 -4.161 -5.412 0.603
18 C28 C C1 N Y N 0 -3.981 -6.616 0.029
19 C27 C C13 N Y N 0 -2.859 -6.52 -0.822
20 C26 C C11 N Y N 0 -2.395 -5.259 -0.743
21 C02 C C16 N N N 0 -0.853 -0.22 -0.142
22 O01 O O2 N N N 0 -1.007 0.727 -0.884
23 O20 O O1 N N N 0 2.102 0.959 2.011
24 N03 N N1 N N N 0 0.387 -0.572 0.253
25 C04 C C17 S N N 0 1.548 0.191 -0.213
26 C05 C C18 N N N 0 2.773 -0.687 -0.174
27 O18 O O3 N N N 0 2.684 -1.835 0.205
28 C19 C C4 N N N 0 1.76 1.403 0.696
29 C21 C C5 N N N 0 2.323 2.019 2.943
30 C11 C C7 N Y N 0 8.564 1.173 -1.928
31 C10 C C9 N Y N 0 7.904 0.302 -2.74
32 C12 C C8 N Y N 0 8.128 1.355 -0.604
33 C14 C C10 N Y N 0 6.571 0.808 1.189
34 C13 C C3 N Y N 0 7.007 0.626 -0.135
35 C15 C C2 N Y N 0 7.231 1.679 2.0
36 C09 C C21 N Y N 0 6.798 -0.41 -2.281
37 N06 N N2 N N N 0 3.966 -0.195 -0.561
38 C07 C C19 N N N 0 5.157 -1.048 -0.524
39 C08 C C20 N Y N 0 6.352 -0.264 -1.003
40 C16 C C12 N Y N 0 8.333 2.396 1.539
41 C17 C C6 N Y N 0 8.783 2.246 0.263
42 H26 H H26 N N N 0 -4.758 1.651 -1.299
43 H27 H H27 N N N 0 -5.845 0.596 -0.365
44 H28 H H28 N N N 0 -5.733 2.171 1.546
45 H29 H H29 N N N 0 -4.646 3.227 0.612
46 H30 H H30 N N N 0 -8.079 1.971 0.956
47 H31 H H31 N N N 0 -10.028 3.047 -0.096
48 H32 H H32 N N N 0 -9.7 4.85 -1.741
49 H33 H H33 N N N 0 -7.423 5.576 -2.334
50 H34 H H34 N N N 0 -5.475 4.504 -1.278
51 H25 H H25 N N N 0 -3.672 -0.823 -1.019
52 H22 H H22 N N N 0 -2.096 -0.962 1.425
53 H23 H H23 N N N 0 -1.966 -2.512 -1.2
54 H24 H H24 N N N 0 -0.959 -2.86 0.226
55 H15 H H15 N N N 0 -4.937 -5.156 1.309
56 H1 H H1 N N N 0 -4.585 -7.497 0.191
57 H12 H H12 N N N 0 -1.544 -4.862 -1.276
58 H14 H H14 N N N 0 -2.451 -7.312 -1.432
59 H16 H H16 N N N 0 0.51 -1.329 0.847
60 H17 H H17 N N N 0 1.375 0.528 -1.234
61 H3 H H3 N N N 0 0.843 1.991 0.738
62 H4 H H4 N N N 0 2.568 2.018 0.299
63 H5 H H5 N N N 0 3.142 2.646 2.593
64 H6 H H6 N N N 0 1.418 2.619 3.032
65 H7 H H7 N N N 0 2.578 1.599 3.917
66 H9 H H9 N N N 0 9.419 1.719 -2.298
67 H10 H H10 N N N 0 8.243 0.161 -3.756
68 H11 H H11 N N N 0 5.718 0.26 1.56
69 H2 H H2 N N N 0 6.894 1.817 3.017
70 H18 H H18 N N N 0 4.037 0.724 -0.864
71 H13 H H13 N N N 0 8.839 3.081 2.204
72 H19 H H19 N N N 0 5.33 -1.385 0.498
73 H20 H H20 N N N 0 5.006 -1.911 -1.171
74 H21 H H21 N N N 0 6.293 -1.095 -2.946
75 H8 H H8 N N N 0 9.639 2.807 -0.08



7J1 : Chemical Bonds

Total Number of Bonds: 78
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C26 C27 C C doub 1.35 N Y
2 C26 N25 C N sing 1.37 N Y
3 O30 C24 O C doub 1.21 N N
4 C27 C28 C C sing 1.41 N Y
5 C24 N25 C N sing 1.35 N N
6 C24 C23 C C sing 1.51 N N
7 N25 C29 N C sing 1.37 N Y
8 C28 C29 C C doub 1.35 N Y
9 O18 C05 O C doub 1.21 N N
10 C23 C22 C C sing 1.53 N N
11 C22 N31 C N sing 1.47 N N
12 C22 C02 C C sing 1.51 N N
13 C15 C14 C C doub 1.36 N Y
14 C15 C16 C C sing 1.39 N Y
15 N03 C02 N C sing 1.35 N N
16 N03 C04 N C sing 1.47 N N
17 C14 C13 C C sing 1.41 N Y
18 C05 C04 C C sing 1.51 N N
19 C05 N06 C N sing 1.35 N N
20 C16 C17 C C doub 1.36 N Y
21 N31 C32 N C sing 1.35 N N
22 C19 C04 C C sing 1.53 N N
23 C19 O20 C O sing 1.43 N N
24 O41 C32 O C doub 1.21 N N
25 C02 O01 C O doub 1.21 N N
26 C32 C33 C C sing 1.51 N N
27 C07 N06 C N sing 1.47 N N
28 C07 C08 C C sing 1.51 N N
29 C13 C08 C C doub 1.41 N Y
30 C13 C12 C C sing 1.42 N Y
31 C17 C12 C C sing 1.41 N Y
32 O20 C21 O C sing 1.43 N N
33 C08 C09 C C sing 1.36 N Y
34 C33 C34 C C sing 1.53 N N
35 C12 C11 C C doub 1.41 N Y
36 C40 C39 C C doub 1.38 N Y
37 C40 C35 C C sing 1.38 N Y
38 C09 C10 C C doub 1.39 N Y
39 C34 C35 C C sing 1.51 N N
40 C11 C10 C C sing 1.36 N Y
41 C39 C38 C C sing 1.38 N Y
42 C35 C36 C C doub 1.38 N Y
43 C38 C37 C C doub 1.38 N Y
44 C36 C37 C C sing 1.38 N Y
45 C28 H1 C H sing 1.08 N N
46 C15 H2 C H sing 1.08 N N
47 C19 H3 C H sing 1.09 N N
48 C19 H4 C H sing 1.09 N N
49 C21 H5 C H sing 1.09 N N
50 C21 H6 C H sing 1.09 N N
51 C21 H7 C H sing 1.09 N N
52 C17 H8 C H sing 1.08 N N
53 C11 H9 C H sing 1.08 N N
54 C10 H10 C H sing 1.08 N N
55 C14 H11 C H sing 1.08 N N
56 C26 H12 C H sing 1.08 N N
57 C16 H13 C H sing 1.08 N N
58 C27 H14 C H sing 1.08 N N
59 C29 H15 C H sing 1.08 N N
60 N03 H16 N H sing 0.97 N N
61 C04 H17 C H sing 1.09 N N
62 N06 H18 N H sing 0.97 N N
63 C07 H19 C H sing 1.09 N N
64 C07 H20 C H sing 1.09 N N
65 C09 H21 C H sing 1.08 N N
66 C22 H22 C H sing 1.09 N N
67 C23 H23 C H sing 1.09 N N
68 C23 H24 C H sing 1.09 N N
69 N31 H25 N H sing 0.97 N N
70 C33 H26 C H sing 1.09 N N
71 C33 H27 C H sing 1.09 N N
72 C34 H28 C H sing 1.09 N N
73 C34 H29 C H sing 1.09 N N
74 C36 H30 C H sing 1.08 N N
75 C37 H31 C H sing 1.08 N N
76 C38 H32 C H sing 1.08 N N
77 C39 H33 C H sing 1.08 N N
78 C40 H34 C H sing 1.08 N N



7J1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
7J1 5ts0 Open in New Window Bound ligand 14 1