Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

O8Q : Summary

Code

O8Q

One-letter code

X

Molecule name

5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-~{N}-[[4-[[(2~{S})-1-[2-(4-chlorophenyl)ethylamino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

Formula

C36 H41 Cl N6 O3

Formal charge

0

Molecular weight

641.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N
Canonical SMILES CACTVS 3.385 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCCc4ccc(Cl)cc4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NCCc5ccc(cc5)Cl)N

IUPAC InChI

InChI=1S/C36H41ClN6O3/c37-29-18-13-26(14-19-29)21-22-39-36(46)32(20-15-25-7-3-1-4-8-25)42-34(44)28-16-11-27(12-17-28)23-40-35(45)31-24-41-43(33(31)38)30-9-5-2-6-10-30/h2,5-6,9-14,16-19,24-25,32H,1,3-4,7-8,15,20-23,38H2,(H,39,46)(H,40,45)(H,42,44)/t32-/m0/s1

IUPAC InChI key

ODDDHFFTESWGNQ-YTTGMZPUSA-N
O8Q

wwPDB Information

Atom count

87 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-24

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned



O8Q : Atoms of Molecule

Total Number of Atoms: 87
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N Y N 0 -10.492 -2.975 -1.48
2 C5 C C2 N Y N 0 -11.717 -3.612 -1.518
3 C6 C C3 N Y N 0 -6.679 -1.333 -0.688
4 N1 N N1 N Y N 0 -7.655 -2.15 -0.971
5 C7 C C4 N Y N 0 -8.49 -0.689 0.495
6 C8 C C5 N Y N 0 -7.155 -0.382 0.246
7 N2 N N2 N N N 0 -5.094 0.896 0.503
8 C9 C C6 N N N 0 -6.386 0.718 0.84
9 C10 C C7 N N N 0 -4.327 1.995 1.096
10 C11 C C8 N Y N 0 -2.919 1.973 0.557
11 C12 C C9 N Y N 0 -2.61 2.682 -0.59
12 N3 N N3 N N N 0 2.001 1.202 -0.325
13 C13 C C10 N Y N 0 -1.323 2.666 -1.088
14 C14 C C11 N Y N 0 -0.333 1.933 -0.432
15 C15 C C12 N Y N 0 -0.652 1.22 0.725
16 N4 N N4 N N N 0 5.337 -0.316 -0.758
17 O2 O O1 N N N 0 -6.917 1.47 1.636
18 N5 N N5 N N N 0 -9.342 -0.016 1.347
19 N N N6 N Y N 0 -8.792 -1.777 -0.248
20 C3 C C13 N Y N 0 -10.037 -2.42 -0.291
21 C2 C C14 N Y N 0 -10.818 -2.501 0.854
22 C1 C C15 N Y N 0 -12.045 -3.134 0.808
23 C C C16 N Y N 0 -12.49 -3.696 -0.375
24 C16 C C17 N Y N 0 -1.941 1.248 1.215
25 C17 C C18 N N N 0 1.047 1.911 -0.961
26 O1 O O2 N N N 0 1.322 2.532 -1.969
27 C18 C C19 S N N 0 3.369 1.18 -0.849
28 C28 C C20 N N N 0 4.134 2.398 -0.328
29 C29 C C21 N N N 0 3.505 3.674 -0.891
30 C30 C C22 N N N 0 4.27 4.893 -0.371
31 C35 C C23 N N N 0 3.722 6.16 -1.031
32 C34 C C24 N N N 0 4.486 7.378 -0.51
33 C33 C C25 N N N 0 4.315 7.478 1.007
34 C32 C C26 N N N 0 4.863 6.211 1.667
35 C31 C C27 N N N 0 4.098 4.993 1.146
36 C19 C C28 N N N 0 4.061 -0.079 -0.394
37 O O O3 N N N 0 3.47 -0.88 0.299
38 C20 C C29 N N N 0 6.01 -1.54 -0.317
39 C21 C C30 N N N 0 7.438 -1.563 -0.863
40 C22 C C31 N Y N 0 8.13 -2.822 -0.409
41 C24 C C32 N Y N 0 8.062 -3.966 -1.183
42 C25 C C33 N Y N 0 8.697 -5.121 -0.767
43 C26 C C34 N Y N 0 9.4 -5.133 0.425
44 CL CL CL1 N N N 0 10.197 -6.583 0.948
45 C27 C C35 N Y N 0 9.467 -3.988 1.199
46 C23 C C36 N Y N 0 8.837 -2.832 0.779
47 H1 H H1 N N N 0 -9.887 -2.913 -2.372
48 H2 H H2 N N N 0 -12.072 -4.044 -2.442
49 H4 H H4 N N N 0 -4.671 0.297 -0.132
50 H3 H H3 N N N 0 -5.679 -1.377 -1.093
51 H5 H H5 N N N 0 -4.798 2.944 0.843
52 H6 H H6 N N N 0 -4.303 1.878 2.179
53 H7 H H7 N N N 0 -3.377 3.248 -1.097
54 H8 H H8 N N N 0 1.782 0.706 0.479
55 H9 H H9 N N N 0 -1.083 3.219 -1.984
56 H10 H H10 N N N 0 0.109 0.65 1.237
57 H11 H H11 N N N 0 5.81 0.324 -1.312
58 H12 H H12 N N N 0 -9.023 0.754 1.842
59 H13 H H13 N N N 0 -10.26 -0.312 1.449
60 H14 H H14 N N N 0 -10.467 -2.07 1.78
61 H15 H H15 N N N 0 -12.653 -3.198 1.698
62 H16 H H16 N N N 0 -13.448 -4.194 -0.408
63 H17 H H17 N N N 0 -2.189 0.697 2.111
64 H18 H H18 N N N 0 3.342 1.207 -1.938
65 H19 H H19 N N N 0 4.086 2.42 0.761
66 H20 H H20 N N N 0 5.175 2.336 -0.644
67 H21 H H21 N N N 0 3.553 3.653 -1.98
68 H22 H H22 N N N 0 2.464 3.737 -0.575
69 H23 H H23 N N N 0 5.328 4.787 -0.61
70 H24 H H24 N N N 0 3.844 6.088 -2.111
71 H25 H H25 N N N 0 2.664 6.265 -0.791
72 H26 H H26 N N N 0 5.545 7.273 -0.749
73 H27 H H27 N N N 0 4.096 8.281 -0.98
74 H28 H H28 N N N 0 4.86 8.346 1.378
75 H29 H H29 N N N 0 3.257 7.583 1.247
76 H30 H H30 N N N 0 5.922 6.106 1.427
77 H31 H H31 N N N 0 4.741 6.282 2.748
78 H32 H H32 N N N 0 3.04 5.098 1.386
79 H33 H H33 N N N 0 4.489 4.09 1.616
80 H34 H H34 N N N 0 6.037 -1.567 0.773
81 H35 H H35 N N N 0 5.465 -2.408 -0.687
82 H36 H H36 N N N 0 7.411 -1.536 -1.953
83 H37 H H37 N N N 0 7.983 -0.695 -0.493
84 H38 H H38 N N N 0 7.513 -3.956 -2.113
85 H39 H H39 N N N 0 8.643 -6.014 -1.372
86 H40 H H40 N N N 0 10.02 -3.996 2.127
87 H41 H H41 N N N 0 8.89 -1.938 1.383



O8Q : Chemical Bonds

Total Number of Bonds: 91
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C32 C33 C C sing 1.53 N N
2 C32 C31 C C sing 1.53 N N
3 C33 C34 C C sing 1.53 N N
4 C31 C30 C C sing 1.53 N N
5 C34 C35 C C sing 1.53 N N
6 C27 C23 C C doub 1.38 N Y
7 C27 C26 C C sing 1.38 N Y
8 C23 C22 C C sing 1.38 N Y
9 C30 C35 C C sing 1.53 N N
10 C30 C29 C C sing 1.53 N N
11 CL C26 CL C sing 1.74 N N
12 C26 C25 C C doub 1.38 N Y
13 C22 C21 C C sing 1.51 N N
14 C22 C24 C C doub 1.38 N Y
15 C21 C20 C C sing 1.53 N N
16 C29 C28 C C sing 1.53 N N
17 C25 C24 C C sing 1.38 N Y
18 N4 C20 N C sing 1.46 N N
19 N4 C19 N C sing 1.35 N N
20 C19 O C O doub 1.21 N N
21 C19 C18 C C sing 1.51 N N
22 C28 C18 C C sing 1.53 N N
23 C18 N3 C N sing 1.47 N N
24 O1 C17 O C doub 1.22 N N
25 N3 C17 N C sing 1.35 N N
26 C17 C14 C C sing 1.48 N N
27 C13 C14 C C doub 1.4 N Y
28 C13 C12 C C sing 1.38 N Y
29 C14 C15 C C sing 1.4 N Y
30 C12 C11 C C doub 1.38 N Y
31 C5 C4 C C doub 1.38 N Y
32 C5 C C C sing 1.38 N Y
33 C15 C16 C C doub 1.38 N Y
34 C4 C3 C C sing 1.39 N Y
35 C C1 C C doub 1.38 N Y
36 C16 C11 C C sing 1.38 N Y
37 C11 C10 C C sing 1.51 N N
38 C3 N C N sing 1.4 N N
39 C3 C2 C C doub 1.39 N Y
40 N N1 N N sing 1.4 N Y
41 N C7 N C sing 1.35 N Y
42 N1 C6 N C doub 1.3 N Y
43 C7 N5 C N sing 1.38 N N
44 C7 C8 C C doub 1.39 N Y
45 C6 C8 C C sing 1.42 N Y
46 C8 C9 C C sing 1.47 N N
47 O2 C9 O C doub 1.22 N N
48 C9 N2 C N sing 1.35 N N
49 C1 C2 C C sing 1.38 N Y
50 N2 C10 N C sing 1.47 N N
51 C4 H1 C H sing 1.08 N N
52 C5 H2 C H sing 1.08 N N
53 C6 H3 C H sing 1.08 N N
54 N2 H4 N H sing 0.97 N N
55 C10 H5 C H sing 1.09 N N
56 C10 H6 C H sing 1.09 N N
57 C12 H7 C H sing 1.08 N N
58 N3 H8 N H sing 0.97 N N
59 C13 H9 C H sing 1.08 N N
60 C15 H10 C H sing 1.08 N N
61 N4 H11 N H sing 0.97 N N
62 N5 H12 N H sing 0.97 N N
63 N5 H13 N H sing 0.97 N N
64 C2 H14 C H sing 1.08 N N
65 C1 H15 C H sing 1.08 N N
66 C H16 C H sing 1.08 N N
67 C16 H17 C H sing 1.08 N N
68 C18 H18 C H sing 1.09 N N
69 C28 H19 C H sing 1.09 N N
70 C28 H20 C H sing 1.09 N N
71 C29 H21 C H sing 1.09 N N
72 C29 H22 C H sing 1.09 N N
73 C30 H23 C H sing 1.09 N N
74 C35 H24 C H sing 1.09 N N
75 C35 H25 C H sing 1.09 N N
76 C34 H26 C H sing 1.09 N N
77 C34 H27 C H sing 1.09 N N
78 C33 H28 C H sing 1.09 N N
79 C33 H29 C H sing 1.09 N N
80 C32 H30 C H sing 1.09 N N
81 C32 H31 C H sing 1.09 N N
82 C31 H32 C H sing 1.09 N N
83 C31 H33 C H sing 1.09 N N
84 C20 H34 C H sing 1.09 N N
85 C20 H35 C H sing 1.09 N N
86 C21 H36 C H sing 1.09 N N
87 C21 H37 C H sing 1.09 N N
88 C24 H38 C H sing 1.08 N N
89 C25 H39 C H sing 1.08 N N
90 C27 H40 C H sing 1.08 N N
91 C23 H41 C H sing 1.08 N N



O8Q : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
O8Q 6y4x Open in New Window Bound ligand 1 1