Chemical Components in the PDB

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EIE : Summary

Code

EIE

One-letter code

X

Molecule name

ethyl 8-[(azanylidene-$l^{4}-azanylidene)amino]-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ethyl 8-azido-5-methyl-6-oxidanylidene-4~{H}-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate

Formula

C15 H14 N6 O3

Formal charge

0

Molecular weight

326.31 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)N=[N+]=[N-]
Canonical SMILES CACTVS 3.385 CCOC(=O)c1ncn2c1CN(C)C(=O)c3cc(ccc23)N=[N+]=[N-]
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)c1c2n(cn1)-c3ccc(cc3C(=O)N(C2)C)N=[N+]=[N-]

IUPAC InChI

InChI=1S/C15H14N6O3/c1-3-24-15(23)13-12-7-20(2)14(22)10-6-9(18-19-16)4-5-11(10)21(12)8-17-13/h4-6,8H,3,7H2,1-2H3

IUPAC InChI key

CFSOJZTUTOQNIA-UHFFFAOYSA-N
EIE

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-05

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned



EIE : Atoms of Molecule

Total Number of Atoms: 38
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 -5.291 -0.014 0.331
2 C7 C C1 N N N 0 -0.949 1.959 -0.381
3 C8 C C2 N Y N 0 -1.768 0.755 -0.204
4 N2 N N2 N N N 1 -5.962 -0.909 0.436
5 C9 C C3 N Y N 0 -3.138 0.937 -0.012
6 O1 O O1 N N N 0 4.712 -0.951 -0.038
7 C1 C C4 N N N 0 6.005 -0.471 0.417
8 C5 C C5 N N N 0 0.928 1.22 0.998
9 C6 C C6 N N N 0 0.937 3.453 -0.192
10 N3 N N3 N N N -1 -6.634 -1.804 0.541
11 C4 C C7 N Y N 0 1.111 -0.049 0.206
12 C3 C C8 N Y N 0 2.287 -0.667 -0.093
13 C2 C C9 N N N 0 7.105 -1.4 -0.099
14 N4 N N4 N Y N 0 0.125 -0.783 -0.351
15 N N N5 N N N 0 0.26 2.194 0.127
16 C11 C C12 N Y N 0 -3.421 -1.524 0.028
17 C C C10 N N N 0 3.629 -0.239 0.332
18 O O O2 N N N 0 3.762 0.756 1.018
19 C10 C C11 N Y N 0 -3.993 -0.18 0.122
20 C12 C C13 N Y N 0 -2.081 -1.663 -0.141
21 C13 C C14 N Y N 0 -1.241 -0.545 -0.235
22 C14 C C15 N Y N 0 0.71 -1.817 -1.02
23 N5 N N6 N Y N 0 1.991 -1.754 -0.856
24 O2 O O3 N N N 0 -1.425 2.839 -1.073
25 H1 H H1 N N N 0 -3.546 1.936 0.034
26 H2 H H2 N N N 0 6.172 0.537 0.037
27 H3 H H3 N N N 0 6.023 -0.456 1.507
28 H4 H H4 N N N 0 0.312 1.024 1.875
29 H5 H H5 N N N 0 1.899 1.607 1.308
30 H6 H H6 N N N 0 1.536 3.325 -1.094
31 H7 H H7 N N N 0 0.195 4.234 -0.357
32 H8 H H8 N N N 0 1.585 3.737 0.637
33 H10 H H10 N N N 0 6.937 -2.408 0.281
34 H11 H H11 N N N 0 7.087 -1.415 -1.189
35 H12 H H12 N N N 0 8.075 -1.04 0.243
36 H13 H H13 N N N 0 -4.057 -2.395 0.093
37 H15 H H15 N N N 0 0.19 -2.569 -1.594
38 H14 H H14 N N N 0 -1.655 -2.653 -0.204



EIE : Chemical Bonds

Total Number of Bonds: 40
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O C O C doub 1.22 N N
2 N5 C14 N C doub 1.29 N Y
3 N5 C3 N C sing 1.36 N Y
4 C14 N4 C N sing 1.36 N Y
5 C12 C11 C C doub 1.36 N Y
6 C12 C13 C C sing 1.4 N Y
7 C11 C10 C C sing 1.46 N Y
8 C3 C C C sing 1.47 N N
9 C3 C4 C C doub 1.36 N Y
10 C O1 C O sing 1.35 N N
11 N3 N2 N N doub 1.12 N N
12 N4 C4 N C sing 1.35 N Y
13 N4 C13 N C sing 1.39 N N
14 C4 C5 C C sing 1.51 N N
15 C13 C8 C C doub 1.4 N Y
16 N2 N1 N N doub 1.12 N N
17 C10 N1 C N sing 1.33 N N
18 C10 C9 C C doub 1.41 N Y
19 O1 C1 O C sing 1.45 N N
20 C5 N C N sing 1.47 N N
21 C1 C2 C C sing 1.53 N N
22 C8 C9 C C sing 1.4 N Y
23 C8 C7 C C sing 1.47 N N
24 N C7 N C sing 1.33 N N
25 N C6 N C sing 1.46 N N
26 C7 O2 C O doub 1.22 N N
27 C9 H1 C H sing 1.08 N N
28 C1 H2 C H sing 1.09 N N
29 C1 H3 C H sing 1.09 N N
30 C5 H4 C H sing 1.09 N N
31 C5 H5 C H sing 1.09 N N
32 C6 H6 C H sing 1.09 N N
33 C6 H7 C H sing 1.09 N N
34 C6 H8 C H sing 1.09 N N
35 C2 H10 C H sing 1.09 N N
36 C2 H11 C H sing 1.09 N N
37 C2 H12 C H sing 1.09 N N
38 C11 H13 C H sing 1.08 N N
39 C12 H14 C H sing 1.08 N N
40 C14 H15 C H sing 1.08 N N



EIE : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
EIE 7qne Open in New Window Bound ligand 1 1
EIE 8bhb Open in New Window Bound ligand 5 1