Chemical Components in the PDB

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K3L : Summary

Code

K3L

One-letter code

X

Molecule name

2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
OpenEye OEToolkits 2.0.7 2-[4-(4-aminophenyl)sulfonyl-2-oxidanylidene-piperazin-1-yl]-~{N}-[(1~{S})-2-[3,5-bis(fluoranyl)phenyl]-1-[3-(4-methoxyphenyl)-4-oxidanylidene-quinazolin-2-yl]ethyl]ethanamide

Formula

C35 H32 F2 N6 O6 S

Formal charge

0

Molecular weight

702.727 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3ccccc3C(=O)N2c2ccc(OC)cc2)CC1
SMILES CACTVS 3.385 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[CH](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2C(Cc4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6ccc(cc6)N
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc4cc(F)cc(F)c4)NC(=O)CN5CCN(CC5=O)[S](=O)(=O)c6ccc(N)cc6
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)N2C(=O)c3ccccc3N=C2[C@H](Cc4cc(cc(c4)F)F)NC(=O)CN5CCN(CC5=O)S(=O)(=O)c6ccc(cc6)N

IUPAC InChI

InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m1/s1

IUPAC InChI key

FITQNIJOJSIEEB-WJOKGBTCSA-N
K3L

wwPDB Information

Atom count

82 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-10

Last modified at

2023-12-15

Status

Released

Obsoleted

Not Assigned



K3L : Atoms of Molecule

Total Number of Atoms: 82
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N N N 0 2.75 4.292 0.615
2 N3 N N2 N N N 0 2.046 -2.737 0.743
3 C4 C C1 N Y N 0 4.36 1.348 2.113
4 C5 C C2 N Y N 0 4.868 0.727 0.987
5 C6 C C3 N Y N 0 4.674 1.286 -0.262
6 C7 C C4 N N N 0 4.326 -2.622 -0.264
7 C8 C C5 N N N 0 2.838 -2.832 -0.325
8 C10 C C6 N N N 0 3.997 -2.564 2.229
9 C13 C C7 S N N 0 -2.182 -0.64 -0.4
10 C15 C C8 N N N 0 -2.095 -0.436 -1.914
11 C17 C C9 N Y N 0 0.166 -1.234 -2.631
12 C20 C C10 N Y N 0 1.135 1.357 -2.704
13 C21 C C11 N Y N 0 -0.178 1.117 -2.336
14 C22 C C12 N N N 0 -5.582 0.262 0.816
15 C24 C C13 N Y N 0 -5.48 -2.144 0.265
16 C26 C C14 N Y N 0 -8.138 -2.482 1.005
17 C28 C C15 N Y N 0 -6.081 -3.401 0.164
18 C1 C C16 N Y N 0 3.972 2.469 -0.39
19 C2 C C17 N Y N 0 3.46 3.096 0.739
20 C3 C C18 N Y N 0 3.652 2.528 1.993
21 S1 S S1 N N N 0 5.765 -0.782 1.145
22 N2 N N3 N N N 0 4.669 -2.018 1.033
23 C9 C C19 N N N 0 2.492 -2.335 2.07
24 C11 C C20 N N N 0 0.626 -3.054 0.569
25 O1 O O1 N N N 0 6.596 -0.877 -0.004
26 O2 O O2 N N N 0 6.269 -0.812 2.473
27 C12 C C21 N N N 0 -0.124 -1.804 0.186
28 O3 O O3 N N N 0 2.336 -3.101 -1.396
29 O4 O O4 N N N 0 0.47 -0.752 0.07
30 N4 N N4 N N N 0 -1.453 -1.855 -0.028
31 C14 C C22 N N N 0 -3.627 -0.776 0.005
32 C16 C C23 N Y N 0 -0.662 -0.177 -2.304
33 C18 C C24 N Y N 0 1.482 -0.998 -2.99
34 C19 C C25 N Y N 0 1.967 0.299 -3.027
35 F1 F F1 N N N 0 2.294 -2.031 -3.304
36 F2 F F2 N N N 0 1.607 2.622 -2.736
37 N5 N N5 N N N 0 -4.283 0.333 0.44
38 C23 C C26 N Y N 0 -6.24 -1.049 0.733
39 N6 N N6 N N N 0 -4.186 -1.945 -0.088
40 C25 C C27 N Y N 0 -7.571 -1.23 1.102
41 C27 C C28 N Y N 0 -7.394 -3.561 0.545
42 O5 O O5 N N N 0 -6.18 1.246 1.211
43 C29 C C29 N Y N 0 -3.609 1.561 0.5
44 C30 C C30 N Y N 0 -2.911 1.915 1.647
45 C31 C C31 N Y N 0 -2.247 3.124 1.705
46 C32 C C32 N Y N 0 -2.277 3.985 0.617
47 C33 C C33 N Y N 0 -2.974 3.632 -0.529
48 C34 C C34 N Y N 0 -3.633 2.42 -0.591
49 O6 O O6 N N N 0 -1.624 5.176 0.675
50 C35 C C35 N N N 0 -1.697 6.013 -0.481
51 H6 H H1 N N N 0 2.614 4.686 -0.261
52 H5 H H2 N N N 0 2.39 4.727 1.403
53 H3 H H3 N N N 0 4.514 0.908 3.088
54 H4 H H4 N N N 0 5.072 0.798 -1.14
55 H7 H H5 N N N 0 4.835 -3.58 -0.366
56 H8 H H6 N N N 0 4.635 -1.957 -1.071
57 H12 H H7 N N N 0 4.206 -3.63 2.315
58 H11 H H8 N N N 0 4.353 -2.046 3.12
59 H16 H H9 N N N 0 -1.742 0.218 0.108
60 H18 H H10 N N N 0 -2.454 -1.331 -2.422
61 H17 H H11 N N N 0 -2.71 0.416 -2.203
62 H19 H H12 N N N 0 -0.212 -2.246 -2.602
63 H21 H H13 N N N 0 -0.824 1.941 -2.072
64 H23 H H14 N N N 0 -9.167 -2.628 1.299
65 H25 H H15 N N N 0 -5.516 -4.245 -0.202
66 H1 H H16 N N N 0 3.825 2.908 -1.365
67 H2 H H17 N N N 0 3.256 3.013 2.872
68 H9 H H18 N N N 0 2.272 -1.278 2.218
69 H10 H H19 N N N 0 1.96 -2.92 2.82
70 H14 H H20 N N N 0 0.514 -3.8 -0.217
71 H13 H H21 N N N 0 0.224 -3.447 1.503
72 H15 H H22 N N N 0 -1.928 -2.695 0.065
73 H20 H H23 N N N 0 2.993 0.484 -3.307
74 H22 H H24 N N N 0 -8.155 -0.395 1.46
75 H24 H H25 N N N 0 -7.852 -4.537 0.485
76 H26 H H26 N N N 0 -2.888 1.245 2.494
77 H27 H H27 N N N 0 -1.704 3.4 2.597
78 H28 H H28 N N N 0 -2.997 4.302 -1.375
79 H29 H H29 N N N 0 -4.172 2.143 -1.485
80 H31 H H30 N N N 0 -1.273 5.488 -1.337
81 H30 H H31 N N N 0 -2.739 6.26 -0.685
82 H32 H H32 N N N 0 -1.134 6.929 -0.302



K3L : Chemical Bonds

Total Number of Bonds: 87
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C doub 1.39 N Y
2 C2 C3 C C sing 1.39 N Y
3 C3 C4 C C doub 1.38 N Y
4 C4 C5 C C sing 1.38 N Y
5 C5 C6 C C doub 1.38 N Y
6 C1 C6 C C sing 1.38 N Y
7 C2 N1 C N sing 1.4 N N
8 C5 S1 C S sing 1.76 N N
9 S1 N2 S N sing 1.66 N N
10 N2 C7 N C sing 1.47 N N
11 C7 C8 C C sing 1.5 N N
12 C8 N3 C N sing 1.33 N N
13 N3 C9 N C sing 1.46 N N
14 C9 C10 C C sing 1.53 N N
15 N2 C10 N C sing 1.48 N N
16 N3 C11 N C sing 1.47 N N
17 S1 O1 S O doub 1.42 N N
18 S1 O2 S O doub 1.42 N N
19 C11 C12 C C sing 1.51 N N
20 C8 O3 C O doub 1.21 N N
21 C12 O4 C O doub 1.21 N N
22 C12 N4 C N sing 1.35 N N
23 N4 C13 N C sing 1.46 N N
24 C13 C14 C C sing 1.51 N N
25 C13 C15 C C sing 1.53 N N
26 C15 C16 C C sing 1.51 N N
27 C16 C17 C C doub 1.38 N Y
28 C17 C18 C C sing 1.38 N Y
29 C18 C19 C C doub 1.39 N Y
30 C19 C20 C C sing 1.38 N Y
31 C20 C21 C C doub 1.38 N Y
32 C16 C21 C C sing 1.38 N Y
33 C18 F1 C F sing 1.35 N N
34 C20 F2 C F sing 1.35 N N
35 C14 N5 C N sing 1.36 N N
36 N5 C22 N C sing 1.35 N N
37 C22 C23 C C sing 1.47 N N
38 C23 C24 C C doub 1.41 N Y
39 C24 N6 C N sing 1.36 N N
40 C14 N6 C N doub 1.3 N N
41 C23 C25 C C sing 1.39 N Y
42 C25 C26 C C doub 1.38 N Y
43 C26 C27 C C sing 1.39 N Y
44 C27 C28 C C doub 1.38 N Y
45 C24 C28 C C sing 1.4 N Y
46 C22 O5 C O doub 1.22 N N
47 N5 C29 N C sing 1.4 N N
48 C29 C30 C C doub 1.39 N Y
49 C30 C31 C C sing 1.38 N Y
50 C31 C32 C C doub 1.39 N Y
51 C32 C33 C C sing 1.39 N Y
52 C33 C34 C C doub 1.38 N Y
53 C29 C34 C C sing 1.39 N Y
54 C32 O6 C O sing 1.36 N N
55 O6 C35 O C sing 1.43 N N
56 N1 H6 N H sing 0.97 N N
57 N1 H5 N H sing 0.97 N N
58 C4 H3 C H sing 1.08 N N
59 C6 H4 C H sing 1.08 N N
60 C7 H7 C H sing 1.09 N N
61 C7 H8 C H sing 1.09 N N
62 C10 H12 C H sing 1.09 N N
63 C10 H11 C H sing 1.09 N N
64 C13 H16 C H sing 1.09 N N
65 C15 H18 C H sing 1.09 N N
66 C15 H17 C H sing 1.09 N N
67 C17 H19 C H sing 1.08 N N
68 C21 H21 C H sing 1.08 N N
69 C26 H23 C H sing 1.08 N N
70 C28 H25 C H sing 1.08 N N
71 C1 H1 C H sing 1.08 N N
72 C3 H2 C H sing 1.08 N N
73 C9 H9 C H sing 1.09 N N
74 C9 H10 C H sing 1.09 N N
75 C11 H14 C H sing 1.09 N N
76 C11 H13 C H sing 1.09 N N
77 N4 H15 N H sing 0.97 N N
78 C19 H20 C H sing 1.08 N N
79 C25 H22 C H sing 1.08 N N
80 C27 H24 C H sing 1.08 N N
81 C30 H26 C H sing 1.08 N N
82 C31 H27 C H sing 1.08 N N
83 C33 H28 C H sing 1.08 N N
84 C34 H29 C H sing 1.08 N N
85 C35 H31 C H sing 1.09 N N
86 C35 H30 C H sing 1.09 N N
87 C35 H32 C H sing 1.09 N N



K3L : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
K3L 8tqp Open in New Window Bound ligand 12 1