Chemical Components in the PDB

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N6H : Summary

Code

N6H

One-letter code

X

Molecule name

[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazol-5-yl]-(2,2-dimethylmorpholin-4-yl)methanone

Formula

C22 H24 Cl N3 O4

Formal charge

0

Molecular weight

429.897 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4
SMILES OpenEye OEToolkits 2.0.7 CC1(CN(CCO1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl)C
Canonical SMILES CACTVS 3.385 COc1cc(cc2nc(NCc3cccc(Cl)c3)oc12)C(=O)N4CCOC(C)(C)C4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(CN(CCO1)C(=O)c2cc3c(c(c2)OC)oc(n3)NCc4cccc(c4)Cl)C

IUPAC InChI

InChI=1S/C22H24ClN3O4/c1-22(2)13-26(7-8-29-22)20(27)15-10-17-19(18(11-15)28-3)30-21(25-17)24-12-14-5-4-6-16(23)9-14/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,24,25)

IUPAC InChI key

UZHJACGATLINFM-UHFFFAOYSA-N
N6H

wwPDB Information

Atom count

54 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-14

Last modified at

2020-08-21

Status

Released

Obsoleted

Not Assigned



N6H : Atoms of Molecule

Total Number of Atoms: 54
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 4.36 -0.65 -0.825
2 C6 C C2 N Y N 0 2.806 -2.226 0.318
3 C7 C C3 N Y N 0 1.532 -2.629 0.668
4 C8 C C4 N Y N 0 0.429 -1.892 0.247
5 C10 C C5 N Y N 0 -1.518 -1.014 -0.214
6 N12 N N1 N N N 0 -2.88 -0.819 -0.257
7 C13 C C6 N N N 0 -3.433 0.326 -0.985
8 C15 C C7 N Y N 0 -5.562 0.965 0.164
9 C17 C C8 N Y N 0 -7.695 0.284 -0.688
10 C22 C C9 N N N 0 2.532 -4.453 1.82
11 C24 C C10 N N N 0 3.729 1.673 -0.349
12 C28 C C11 N N N 0 5.996 1.115 -1.305
13 C25 C C12 N N N 0 4.446 2.57 0.666
14 C29 C C13 N N N 0 4.77 1.761 1.924
15 C30 C C14 N N N 0 3.543 3.749 1.035
16 O26 O O1 N N N 0 5.659 3.06 0.088
17 C27 C C15 N N N 0 6.603 2.039 -0.243
18 N23 N N2 N N N 0 4.682 0.659 -0.826
19 O5 O O2 N N N 0 5.195 -1.482 -1.123
20 C3 C C16 N Y N 0 2.994 -1.075 -0.455
21 C2 C C17 N Y N 0 1.897 -0.329 -0.876
22 O21 O O3 N N N 0 1.355 -3.745 1.423
23 O9 O O4 N Y N 0 -0.905 -2.027 0.423
24 C1 C C18 N Y N 0 0.61 -0.74 -0.534
25 N11 N N3 N Y N 0 -0.632 -0.24 -0.785
26 C14 C C19 N Y N 0 -4.937 0.309 -0.879
27 C16 C C20 N Y N 0 -6.943 0.95 0.262
28 CL2 CL CL1 N N N 0 -7.729 1.767 1.576
29 C18 C C21 N Y N 0 -7.068 -0.376 -1.728
30 C19 C C22 N Y N 0 -5.689 -0.361 -1.825
31 H1 H H1 N N N 0 3.661 -2.8 0.646
32 H2 H H2 N N N 0 -3.474 -1.44 0.194
33 H3 H H3 N N N 0 -3.049 1.25 -0.555
34 H4 H H4 N N N 0 -3.143 0.264 -2.034
35 H5 H H5 N N N 0 -4.974 1.485 0.906
36 H6 H H6 N N N 0 -8.773 0.272 -0.613
37 H7 H H7 N N N 0 3.169 -3.796 2.412
38 H8 H H8 N N N 0 2.25 -5.321 2.416
39 H9 H H9 N N N 0 3.074 -4.782 0.933
40 H10 H H10 N N N 0 2.88 1.184 0.129
41 H11 H H11 N N N 0 3.381 2.275 -1.189
42 H12 H H12 N N N 0 5.877 1.66 -2.241
43 H13 H H13 N N N 0 6.649 0.256 -1.461
44 H14 H H14 N N N 0 5.415 0.923 1.661
45 H15 H H15 N N N 0 5.28 2.399 2.646
46 H16 H H16 N N N 0 3.845 1.385 2.362
47 H17 H H17 N N N 0 2.618 3.375 1.472
48 H18 H H18 N N N 0 4.054 4.386 1.757
49 H19 H H19 N N N 0 3.315 4.326 0.139
50 H20 H H20 N N N 0 6.842 1.461 0.649
51 H21 H H21 N N N 0 7.511 2.497 -0.635
52 H22 H H22 N N N 0 2.041 0.557 -1.476
53 H23 H H23 N N N 0 -7.656 -0.896 -2.47
54 H24 H H24 N N N 0 -5.2 -0.877 -2.638



N6H : Chemical Bonds

Total Number of Bonds: 57
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C18 C C doub 1.38 N Y
2 C19 C14 C C sing 1.38 N Y
3 C18 C17 C C sing 1.38 N Y
4 C13 C14 C C sing 1.51 N N
5 C13 N12 C N sing 1.47 N N
6 C14 C15 C C doub 1.38 N Y
7 C17 C16 C C doub 1.38 N Y
8 N11 C10 N C doub 1.31 N Y
9 N11 C1 N C sing 1.36 N Y
10 N12 C10 N C sing 1.38 N N
11 C15 C16 C C sing 1.38 N Y
12 C16 CL2 C CL sing 1.74 N N
13 C10 O9 C O sing 1.34 N Y
14 C2 C1 C C doub 1.39 N Y
15 C2 C3 C C sing 1.39 N Y
16 C1 C8 C C sing 1.4 N Y
17 C27 C28 C C sing 1.53 N N
18 C27 O26 C O sing 1.43 N N
19 C24 N23 C N sing 1.47 N N
20 C24 C25 C C sing 1.53 N N
21 C28 N23 C N sing 1.47 N N
22 N23 C4 N C sing 1.35 N N
23 C4 C3 C C sing 1.48 N N
24 C4 O5 C O doub 1.22 N N
25 C3 C6 C C doub 1.4 N Y
26 O26 C25 O C sing 1.43 N N
27 O9 C8 O C sing 1.35 N Y
28 C29 C25 C C sing 1.53 N N
29 C8 C7 C C doub 1.39 N Y
30 C25 C30 C C sing 1.53 N N
31 C6 C7 C C sing 1.38 N Y
32 C7 O21 C O sing 1.36 N N
33 O21 C22 O C sing 1.43 N N
34 C6 H1 C H sing 1.08 N N
35 N12 H2 N H sing 0.97 N N
36 C13 H3 C H sing 1.09 N N
37 C13 H4 C H sing 1.09 N N
38 C15 H5 C H sing 1.08 N N
39 C17 H6 C H sing 1.08 N N
40 C22 H7 C H sing 1.09 N N
41 C22 H8 C H sing 1.09 N N
42 C22 H9 C H sing 1.09 N N
43 C24 H10 C H sing 1.09 N N
44 C24 H11 C H sing 1.09 N N
45 C28 H12 C H sing 1.09 N N
46 C28 H13 C H sing 1.09 N N
47 C29 H14 C H sing 1.09 N N
48 C29 H15 C H sing 1.09 N N
49 C29 H16 C H sing 1.09 N N
50 C30 H17 C H sing 1.09 N N
51 C30 H18 C H sing 1.09 N N
52 C30 H19 C H sing 1.09 N N
53 C27 H20 C H sing 1.09 N N
54 C27 H21 C H sing 1.09 N N
55 C2 H22 C H sing 1.08 N N
56 C18 H23 C H sing 1.08 N N
57 C19 H24 C H sing 1.08 N N



N6H : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
N6H 6tfi Open in New Window Bound ligand 1 1
N6H 6zuh Open in New Window Bound ligand 1 1