Chemical Components in the PDB

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6ZN : Summary

Code

6ZN

One-letter code

X

Molecule name

6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(3-{2-[(2,3-dihydro-1H-inden-2-yl)amino]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}propanoyl)-1,3-benzoxazol-2(3H)-one
OpenEye OEToolkits 2.0.5 6-[3-[2-(2,3-dihydro-1~{H}-inden-2-ylamino)-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidin-6-yl]propanoyl]-3~{H}-1,3-benzoxazol-2-one

Formula

C26 H25 N5 O3

Formal charge

0

Molecular weight

455.508 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c6c(ccc1C(CCN3Cc2cnc(nc2CC3)NC5Cc4ccccc4C5)=O)NC(=O)O6
SMILES CACTVS 3.385 O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6
Canonical SMILES CACTVS 3.385 O=C1Nc2ccc(cc2O1)C(=O)CCN3CCc4nc(NC5Cc6ccccc6C5)ncc4C3
Canonical SMILES OpenEye OEToolkits 2.0.5 c1ccc2c(c1)CC(C2)Nc3ncc4c(n3)CCN(C4)CCC(=O)c5ccc6c(c5)OC(=O)N6

IUPAC InChI

InChI=1S/C26H25N5O3/c32-23(18-5-6-22-24(13-18)34-26(33)30-22)8-10-31-9-7-21-19(15-31)14-27-25(29-21)28-20-11-16-3-1-2-4-17(16)12-20/h1-6,13-14,20H,7-12,15H2,(H,30,33)(H,27,28,29)

IUPAC InChI key

XQEZVPRVJMIIGM-UHFFFAOYSA-N
6ZN

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-01

Last modified at

2016-08-05

Status

Released

Obsoleted

Not Assigned



6ZN : Atoms of Molecule

Total Number of Atoms: 59
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C7 C C1 N Y N 0 6.757 0.347 0.252
2 C6 C C2 N Y N 0 5.746 -2.132 -0.518
3 C1 C C3 N Y N 0 -10.078 -2.488 0.277
4 C5 C C4 N Y N 0 -7.972 -3.066 -0.7
5 C4 C C5 N Y N 0 -9.575 -1.249 0.623
6 C3 C C6 N Y N 0 4.901 -1.064 -0.414
7 C2 C C7 N Y N 0 -9.275 -3.398 -0.386
8 C8 C C8 N Y N 0 -1.983 0.336 0.974
9 C9 C C9 N Y N 0 5.395 0.189 -0.027
10 C10 C C10 N Y N 0 -8.27 -0.913 0.304
11 C11 C C11 N Y N 0 -7.469 -1.82 -0.364
12 C12 C C12 N Y N 0 -1.251 1.372 0.408
13 C13 C C13 N Y N 0 7.099 -1.983 -0.236
14 C14 C C14 N Y N 0 7.606 -0.737 0.145
15 C15 C C15 N Y N 0 -1.912 2.3 -0.369
16 C16 C C16 N Y N 0 -3.889 1.173 -0.004
17 C17 C C17 N N N 0 9.275 -2.166 0.1
18 C18 C C18 N N N 0 4.483 1.335 0.084
19 C19 C C19 N N N 0 -7.492 0.359 0.567
20 C20 C C20 N N N 0 -6.097 -1.222 -0.592
21 C21 C C21 N N N 0 0.229 1.45 0.661
22 C22 C C22 N N N 0 -1.186 3.448 -1.018
23 C23 C C23 N N N 0 0.182 3.636 -0.36
24 C24 C C24 N N N 0 -6.01 -0.028 0.381
25 C25 C C25 N N N 0 3.017 1.164 -0.218
26 C26 C C26 N N N 0 2.297 2.501 -0.026
27 N27 N N1 N Y N 0 -3.284 0.267 0.75
28 N28 N N2 N Y N 0 -3.22 2.178 -0.549
29 N29 N N3 N N N 0 8.176 -2.861 -0.253
30 N30 N N4 N N N 0 -5.254 1.077 -0.214
31 N31 N N5 N N N 0 0.868 2.334 -0.32
32 O32 O O1 N N N 0 10.397 -2.625 0.188
33 O33 O O2 N N N 0 4.911 2.42 0.419
34 O34 O O3 N N N 0 8.939 -0.889 0.342
35 H1 H H1 N N N 0 7.142 1.312 0.546
36 H2 H H2 N N N 0 5.362 -3.095 -0.82
37 H3 H H3 N N N 0 -11.096 -2.747 0.527
38 H4 H H4 N N N 0 -7.347 -3.776 -1.222
39 H5 H H5 N N N 0 -10.201 -0.54 1.145
40 H6 H H6 N N N 0 3.851 -1.185 -0.634
41 H7 H H7 N N N 0 -9.667 -4.367 -0.657
42 H8 H H8 N N N 0 -1.494 -0.408 1.586
43 H9 H H9 N N N 0 -7.774 1.13 -0.15
44 H10 H H10 N N N 0 -7.668 0.706 1.585
45 H11 H H11 N N N 0 -5.323 -1.95 -0.353
46 H12 H H12 N N N 0 -5.998 -0.886 -1.624
47 H13 H H13 N N N 0 0.403 1.84 1.664
48 H14 H H14 N N N 0 0.661 0.453 0.584
49 H15 H H15 N N N 0 -1.051 3.237 -2.079
50 H16 H H16 N N N 0 -1.771 4.36 -0.903
51 H17 H H17 N N N 0 0.774 4.343 -0.94
52 H18 H H18 N N N 0 0.051 4.011 0.655
53 H19 H H19 N N N 0 -5.568 -0.335 1.329
54 H20 H H20 N N N 0 2.894 0.83 -1.248
55 H21 H H21 N N N 0 2.591 0.423 0.458
56 H22 H H22 N N N 0 2.42 2.835 1.004
57 H23 H H23 N N N 0 2.723 3.243 -0.702
58 H24 H H24 N N N 0 8.143 -3.802 -0.486
59 H25 H H25 N N N 0 -5.709 1.741 -0.755



6ZN : Chemical Bonds

Total Number of Bonds: 64
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C5 C C doub 1.38 N Y
2 C2 C1 C C sing 1.38 N Y
3 C5 C11 C C sing 1.39 N Y
4 C1 C4 C C doub 1.38 N Y
5 C11 C10 C C doub 1.38 N Y
6 C11 C20 C C sing 1.51 N N
7 C4 C10 C C sing 1.38 N Y
8 C10 C19 C C sing 1.51 N N
9 C20 C24 C C sing 1.54 N N
10 C19 C24 C C sing 1.54 N N
11 C24 N30 C N sing 1.47 N N
12 N30 C16 N C sing 1.38 N N
13 C16 N28 C N doub 1.32 N Y
14 C16 N27 C N sing 1.32 N Y
15 N28 C15 N C sing 1.33 N Y
16 N27 C8 N C doub 1.32 N Y
17 C15 C22 C C sing 1.51 N N
18 C15 C12 C C doub 1.38 N Y
19 C22 C23 C C sing 1.53 N N
20 C8 C12 C C sing 1.39 N Y
21 C12 C21 C C sing 1.5 N N
22 C23 N31 C N sing 1.47 N N
23 C21 N31 C N sing 1.47 N N
24 N31 C26 N C sing 1.47 N N
25 C26 C25 C C sing 1.53 N N
26 O33 C18 O C doub 1.21 N N
27 C18 C25 C C sing 1.51 N N
28 C18 C9 C C sing 1.47 N N
29 C9 C7 C C doub 1.4 N Y
30 C9 C3 C C sing 1.4 N Y
31 C7 C14 C C sing 1.38 N Y
32 C3 C6 C C doub 1.37 N Y
33 C14 O34 C O sing 1.36 N N
34 C14 C13 C C doub 1.4 N Y
35 C6 C13 C C sing 1.39 N Y
36 O34 C17 O C sing 1.34 N N
37 C13 N29 C N sing 1.39 N N
38 C17 N29 C N sing 1.35 N N
39 C17 O32 C O doub 1.22 N N
40 C7 H1 C H sing 1.08 N N
41 C6 H2 C H sing 1.08 N N
42 C1 H3 C H sing 1.08 N N
43 C5 H4 C H sing 1.08 N N
44 C4 H5 C H sing 1.08 N N
45 C3 H6 C H sing 1.08 N N
46 C2 H7 C H sing 1.08 N N
47 C8 H8 C H sing 1.08 N N
48 C19 H9 C H sing 1.09 N N
49 C19 H10 C H sing 1.09 N N
50 C20 H11 C H sing 1.09 N N
51 C20 H12 C H sing 1.09 N N
52 C21 H13 C H sing 1.09 N N
53 C21 H14 C H sing 1.09 N N
54 C22 H15 C H sing 1.09 N N
55 C22 H16 C H sing 1.09 N N
56 C23 H17 C H sing 1.09 N N
57 C23 H18 C H sing 1.09 N N
58 C24 H19 C H sing 1.09 N N
59 C25 H20 C H sing 1.09 N N
60 C25 H21 C H sing 1.09 N N
61 C26 H22 C H sing 1.09 N N
62 C26 H23 C H sing 1.09 N N
63 N29 H24 N H sing 0.97 N N
64 N30 H25 N H sing 0.97 N N



6ZN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
6ZN 5l0e Open in New Window Bound ligand 2 1