Chemical Components in the PDB

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A0U : Summary

Code

A0U

One-letter code

X

Molecule name

~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

Formula

C16 H24 N4 O3

Formal charge

0

Molecular weight

320.387 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccccc1)C=N
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
Canonical SMILES OpenEye OEToolkits 2.0.7 [H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C)(C)C

IUPAC InChI

InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+

IUPAC InChI key

NNHMMRHKBKUPKO-SFQUDFHCSA-N
A0U

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-23

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



A0U : Atoms of Molecule

Total Number of Atoms: 47
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 4.726 -0.02 0.591
2 C14 C C2 N N N 0 -3.26 -1.829 1.84
3 C5 C C3 N Y N 0 5.63 -0.429 -0.372
4 C6 C C4 N Y N 0 5.24 -1.324 -1.35
5 C11 C C5 N N N 0 -1.261 1.54 -2.069
6 C7 C C6 N Y N 0 3.946 -1.81 -1.366
7 C8 C C7 N Y N 0 3.043 -1.402 -0.402
8 C9 C C8 N N N 0 0.597 1.013 0.468
9 C10 C C9 N N N 0 -0.128 2.245 -0.007
10 C12 C C10 N N N 0 -3.099 0.594 0.254
11 C13 C C11 N N N 0 -3.078 -1.792 0.321
12 N1 N N1 N N N 0 1.744 1.133 1.167
13 N2 N N2 N N N 0 -1.336 1.85 -0.736
14 C3 C C12 N Y N 0 3.432 -0.506 0.576
15 N3 N N3 N N N 0 -2.327 1.192 -2.712
16 C1 C C13 N N N 0 2.284 2.462 1.464
17 C2 C C14 N N N 0 2.449 -0.065 1.629
18 O1 O O1 N N N 0 0.15 -0.087 0.222
19 N4 N N4 N N N 0 -2.568 1.789 -0.071
20 O2 O O2 N N N 0 -4.167 0.541 0.831
21 O3 O O3 N N N 0 -2.447 -0.541 -0.06
22 C15 C C15 N N N 0 -2.196 -2.963 -0.116
23 C16 C C16 N N N 0 -4.444 -1.901 -0.359
24 H1 H H1 N N N 0 5.032 0.677 1.358
25 H2 H H2 N N N 0 -3.734 -2.768 2.126
26 H3 H H3 N N N 0 -2.287 -1.751 2.324
27 H4 H H4 N N N 0 -3.889 -0.995 2.151
28 H5 H H5 N N N 0 6.641 -0.049 -0.359
29 H6 H H6 N N N 0 5.946 -1.643 -2.103
30 H7 H H7 N N N 0 -0.312 1.588 -2.582
31 H8 H H8 N N N 0 3.641 -2.509 -2.131
32 H9 H H9 N N N 0 2.032 -1.781 -0.414
33 H10 H H10 N N N 0 -0.406 2.857 0.851
34 H11 H H11 N N N 0 0.523 2.819 -0.666
35 H12 H H12 N N N 0 -2.274 0.972 -3.656
36 H13 H H13 N N N 0 1.882 2.814 2.414
37 H14 H H14 N N N 0 3.371 2.406 1.528
38 H15 H H15 N N N 0 2.002 3.155 0.671
39 H16 H H16 N N N 0 2.982 0.161 2.552
40 H17 H H17 N N N 0 1.729 -0.863 1.811
41 H18 H H18 N N N 0 -3.038 2.607 0.155
42 H19 H H19 N N N 0 -2.066 -2.936 -1.198
43 H20 H H20 N N N 0 -1.222 -2.885 0.368
44 H21 H H21 N N N 0 -2.67 -3.902 0.17
45 H22 H H22 N N N 0 -5.073 -1.067 -0.048
46 H23 H H23 N N N 0 -4.315 -1.875 -1.441
47 H24 H H24 N N N 0 -4.918 -2.84 -0.073



A0U : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C15 C13 C C sing 1.53 N N
2 C6 C7 C C doub 1.38 N Y
3 C6 C5 C C sing 1.38 N Y
4 C7 C8 C C sing 1.38 N Y
5 O3 C13 O C sing 1.45 N N
6 O3 C12 O C sing 1.35 N N
7 C13 C16 C C sing 1.53 N N
8 C13 C14 C C sing 1.53 N N
9 C5 C4 C C doub 1.38 N Y
10 N4 C12 N C sing 1.35 N N
11 N4 N2 N N sing 1.4 N N
12 C8 C3 C C doub 1.38 N Y
13 C4 C3 C C sing 1.38 N Y
14 C3 C2 C C sing 1.51 N N
15 C12 O2 C O doub 1.22 N N
16 O1 C9 O C doub 1.21 N N
17 C11 N2 C N sing 1.37 N N
18 C11 N3 C N doub 1.29 N N
19 N2 C10 N C sing 1.47 N N
20 C2 N1 C N sing 1.46 N N
21 C9 N1 C N sing 1.35 N N
22 C9 C10 C C sing 1.51 N N
23 N1 C1 N C sing 1.46 N N
24 C4 H1 C H sing 1.08 N N
25 C14 H2 C H sing 1.09 N N
26 C14 H3 C H sing 1.09 N N
27 C14 H4 C H sing 1.09 N N
28 C5 H5 C H sing 1.08 N N
29 C6 H6 C H sing 1.08 N N
30 C11 H7 C H sing 1.08 N N
31 C7 H8 C H sing 1.08 N N
32 C8 H9 C H sing 1.08 N N
33 C10 H10 C H sing 1.09 N N
34 C10 H11 C H sing 1.09 N N
35 N3 H12 N H sing 0.97 N N
36 C1 H13 C H sing 1.09 N N
37 C1 H14 C H sing 1.09 N N
38 C1 H15 C H sing 1.09 N N
39 C2 H16 C H sing 1.09 N N
40 C2 H17 C H sing 1.09 N N
41 N4 H18 N H sing 0.97 N N
42 C15 H19 C H sing 1.09 N N
43 C15 H20 C H sing 1.09 N N
44 C15 H21 C H sing 1.09 N N
45 C16 H22 C H sing 1.09 N N
46 C16 H23 C H sing 1.09 N N
47 C16 H24 C H sing 1.09 N N



A0U : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
A0U 7qbl Open in New Window Bound ligand 1 1
A0U 7qbm Open in New Window Bound ligand 1 1