Chemical Components in the PDB

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92A : Summary

Code

92A

One-letter code

X

Molecule name

N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-3-(4-{[3-(4-chlorophenyl)propanoyl]amino}phenyl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
OpenEye OEToolkits 2.0.6 ~{N}-[(2~{R})-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxidanylidene-propan-2-yl]-4-methyl-pentanamide

Formula

C30 H40 Cl N3 O3

Formal charge

0

Molecular weight

526.11 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CC(=O)NC(C(=O)N1CCC(CC1)C)Cc3ccc(NC(CCc2ccc(Cl)cc2)=O)cc3)C(C)C
SMILES CACTVS 3.385 CC(C)CCC(=O)N[CH](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
SMILES OpenEye OEToolkits 2.0.6 CC1CCN(CC1)C(=O)C(Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C
Canonical SMILES CACTVS 3.385 CC(C)CCC(=O)N[C@H](Cc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)C(=O)N3CCC(C)CC3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1CCN(CC1)C(=O)[C@@H](Cc2ccc(cc2)NC(=O)CCc3ccc(cc3)Cl)NC(=O)CCC(C)C

IUPAC InChI

InChI=1S/C30H40ClN3O3/c1-21(2)4-14-29(36)33-27(30(37)34-18-16-22(3)17-19-34)20-24-7-12-26(13-8-24)32-28(35)15-9-23-5-10-25(31)11-6-23/h5-8,10-13,21-22,27H,4,9,14-20H2,1-3H3,(H,32,35)(H,33,36)/t27-/m1/s1

IUPAC InChI key

LEQKKFVJROREDY-HHHXNRCGSA-N
92A

wwPDB Information

Atom count

77 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-29

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned



92A : Atoms of Molecule

Total Number of Atoms: 77
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -2.628 4.231 0.711
2 C5 C C2 N N N 0 -2.53 3.272 -0.477
3 C6 C C3 N N N 0 -3.133 1.943 -0.101
4 C13 C C4 N Y N 0 -1.282 -2.49 -0.165
5 C15 C C5 N Y N 0 1.01 -1.887 -0.532
6 C17 C C6 N N N 0 3.192 -0.966 -0.307
7 C20 C C7 N N N 0 5.374 0.209 -0.229
8 C21 C C8 N Y N 0 6.851 0.037 0.015
9 C22 C C9 N Y N 0 7.694 -0.271 -1.037
10 C24 C C10 N Y N 0 9.562 -0.28 0.462
11 C26 C C11 N Y N 0 8.719 0.035 1.513
12 C28 C C12 N Y N 0 0.615 -1.002 -1.527
13 O31 O O1 N N N 0 -5.73 0.616 -1.459
14 C30 C C13 N N N 0 -5.235 -0.312 -0.855
15 N32 N N1 N N N 0 -6.016 -1.303 -0.384
16 C38 C C14 N N N 0 -7.459 -1.317 -0.664
17 C37 C C15 N N N 0 -8.217 -1.438 0.661
18 C35 C C16 N N N 0 -7.713 -2.665 1.423
19 C36 C C17 N N N 0 -8.493 -2.808 2.732
20 C34 C C18 N N N 0 -6.224 -2.5 1.733
21 C33 C C19 N N N 0 -5.442 -2.394 0.415
22 C9 C C20 R N N 0 -3.745 -0.355 -0.631
23 N8 N N2 N N N 0 -3.158 0.936 -0.997
24 O7 O O2 N N N 0 -3.596 1.779 1.008
25 C2 C C21 N N N 0 -2.015 5.58 0.329
26 C3 C C22 N N N 0 -2.849 6.223 -0.781
27 C1 C C23 N N N 0 -2.0 6.498 1.553
28 C11 C C24 N N N 0 -3.132 -1.457 -1.497
29 C12 C C25 N Y N 0 -1.671 -1.609 -1.157
30 C29 C C26 N Y N 0 -0.724 -0.866 -1.837
31 C14 C C27 N Y N 0 0.056 -2.631 0.149
32 N16 N N3 N N N 0 2.366 -2.027 -0.216
33 O18 O O3 N N N 0 2.747 0.127 -0.586
34 C19 C C28 N N N 0 4.669 -1.138 -0.064
35 C27 C C29 N Y N 0 7.364 0.192 1.289
36 CL1 CL CL1 N N N 0 11.263 -0.48 0.743
37 C23 C C30 N Y N 0 9.049 -0.43 -0.814
38 H1 H H1 N N N 0 -3.675 4.37 0.979
39 H2 H H2 N N N 0 -2.087 3.814 1.561
40 H3 H H3 N N N 0 -3.07 3.689 -1.327
41 H4 H H4 N N N 0 -1.482 3.132 -0.746
42 H5 H H5 N N N 0 -2.024 -3.065 0.368
43 H6 H H6 N N N 0 4.969 0.922 0.489
44 H7 H H7 N N N 0 5.214 0.582 -1.241
45 H8 H H8 N N N 0 7.293 -0.388 -2.033
46 H9 H H9 N N N 0 9.12 0.157 2.508
47 H10 H H10 N N N 0 1.355 -0.421 -2.059
48 H11 H H11 N N N 0 -7.742 -0.391 -1.165
49 H12 H H12 N N N 0 -7.699 -2.168 -1.301
50 H13 H H13 N N N 0 -8.048 -0.543 1.26
51 H14 H H14 N N N 0 -9.283 -1.546 0.461
52 H15 H H15 N N N 0 -7.86 -3.557 0.813
53 H16 H H16 N N N 0 -9.554 -2.928 2.511
54 H17 H H17 N N N 0 -8.134 -3.683 3.275
55 H18 H H18 N N N 0 -8.347 -1.917 3.341
56 H19 H H19 N N N 0 -6.073 -1.595 2.321
57 H20 H H20 N N N 0 -5.871 -3.363 2.296
58 H21 H H21 N N N 0 -5.521 -3.331 -0.136
59 H22 H H22 N N N 0 -4.394 -2.179 0.626
60 H23 H H23 N N N 0 -3.542 -0.562 0.419
61 H24 H H24 N N N 0 -2.788 1.067 -1.884
62 H25 H H25 N N N 0 -0.995 5.429 -0.024
63 H26 H H26 N N N 0 -3.869 6.374 -0.427
64 H27 H H27 N N N 0 -2.412 7.184 -1.053
65 H28 H H28 N N N 0 -2.86 5.569 -1.653
66 H29 H H29 N N N 0 -1.406 6.04 2.344
67 H30 H H30 N N N 0 -1.563 7.459 1.281
68 H31 H H31 N N N 0 -3.02 6.649 1.906
69 H32 H H32 N N N 0 -3.648 -2.398 -1.308
70 H33 H H33 N N N 0 -3.234 -1.192 -2.549
71 H34 H H34 N N N 0 -1.031 -0.178 -2.611
72 H35 H H35 N N N 0 0.359 -3.319 0.924
73 H36 H H36 N N N 0 2.711 -2.887 0.069
74 H37 H H37 N N N 0 4.83 -1.511 0.948
75 H38 H H38 N N N 0 5.075 -1.851 -0.782
76 H39 H H39 N N N 0 6.706 0.437 2.11
77 H40 H H40 N N N 0 9.707 -0.672 -1.636



92A : Chemical Bonds

Total Number of Bonds: 79
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O31 C30 O C doub 1.21 N N
2 C38 C37 C C sing 1.53 N N
3 C38 N32 C N sing 1.47 N N
4 C37 C35 C C sing 1.53 N N
5 C13 C14 C C doub 1.38 N Y
6 C13 C12 C C sing 1.38 N Y
7 C30 N32 C N sing 1.35 N N
8 C30 C9 C C sing 1.51 N N
9 O18 C17 O C doub 1.21 N N
10 C14 C15 C C sing 1.39 N Y
11 C27 C26 C C doub 1.38 N Y
12 C27 C21 C C sing 1.38 N Y
13 C5 C6 C C sing 1.51 N N
14 C5 C4 C C sing 1.53 N N
15 N32 C33 N C sing 1.47 N N
16 C26 C24 C C sing 1.38 N Y
17 C20 C21 C C sing 1.51 N N
18 C20 C19 C C sing 1.53 N N
19 C11 C9 C C sing 1.53 N N
20 C11 C12 C C sing 1.51 N N
21 N8 C6 N C sing 1.35 N N
22 N8 C9 N C sing 1.46 N N
23 C6 O7 C O doub 1.21 N N
24 C21 C22 C C doub 1.38 N Y
25 C12 C29 C C doub 1.38 N Y
26 C35 C36 C C sing 1.53 N N
27 C35 C34 C C sing 1.53 N N
28 C17 C19 C C sing 1.51 N N
29 C17 N16 C N sing 1.35 N N
30 C3 C2 C C sing 1.53 N N
31 C24 CL1 C CL sing 1.74 N N
32 C24 C23 C C doub 1.38 N Y
33 C15 N16 C N sing 1.4 N N
34 C15 C28 C C doub 1.39 N Y
35 C2 C4 C C sing 1.53 N N
36 C2 C1 C C sing 1.53 N N
37 C22 C23 C C sing 1.38 N Y
38 C33 C34 C C sing 1.54 N N
39 C29 C28 C C sing 1.38 N Y
40 C4 H1 C H sing 1.09 N N
41 C4 H2 C H sing 1.09 N N
42 C5 H3 C H sing 1.09 N N
43 C5 H4 C H sing 1.09 N N
44 C13 H5 C H sing 1.08 N N
45 C20 H6 C H sing 1.09 N N
46 C20 H7 C H sing 1.09 N N
47 C22 H8 C H sing 1.08 N N
48 C26 H9 C H sing 1.08 N N
49 C28 H10 C H sing 1.08 N N
50 C38 H11 C H sing 1.09 N N
51 C38 H12 C H sing 1.09 N N
52 C37 H13 C H sing 1.09 N N
53 C37 H14 C H sing 1.09 N N
54 C35 H15 C H sing 1.09 N N
55 C36 H16 C H sing 1.09 N N
56 C36 H17 C H sing 1.09 N N
57 C36 H18 C H sing 1.09 N N
58 C34 H19 C H sing 1.09 N N
59 C34 H20 C H sing 1.09 N N
60 C33 H21 C H sing 1.09 N N
61 C33 H22 C H sing 1.09 N N
62 C9 H23 C H sing 1.09 N N
63 N8 H24 N H sing 0.97 N N
64 C2 H25 C H sing 1.09 N N
65 C3 H26 C H sing 1.09 N N
66 C3 H27 C H sing 1.09 N N
67 C3 H28 C H sing 1.09 N N
68 C1 H29 C H sing 1.09 N N
69 C1 H30 C H sing 1.09 N N
70 C1 H31 C H sing 1.09 N N
71 C11 H32 C H sing 1.09 N N
72 C11 H33 C H sing 1.09 N N
73 C29 H34 C H sing 1.08 N N
74 C14 H35 C H sing 1.08 N N
75 N16 H36 N H sing 0.97 N N
76 C19 H37 C H sing 1.09 N N
77 C19 H38 C H sing 1.09 N N
78 C27 H39 C H sing 1.08 N N
79 C23 H40 C H sing 1.08 N N



92A : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
92A 5vb5 Open in New Window Bound ligand 1 1