Chemical Components in the PDB

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EJO : Summary

Code

EJO

One-letter code

X

Molecule name

7-(diethylamino)chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 7-(diethylamino)chromen-2-one

Formula

C13 H15 N O2

Formal charge

0

Molecular weight

217.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCN(CC)c1ccc2C=CC(=O)Oc2c1
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C=C2
Canonical SMILES CACTVS 3.385 CCN(CC)c1ccc2C=CC(=O)Oc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)c1ccc2c(c1)OC(=O)C=C2

IUPAC InChI

InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3

IUPAC InChI key

QXAMGWKESXGGNV-UHFFFAOYSA-N
EJO

wwPDB Information

Atom count

31 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-08

Last modified at

2020-02-07

Status

Released

Obsoleted

Not Assigned



EJO : Atoms of Molecule

Total Number of Atoms: 31
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBF C C1 N N N 0 3.741 0.693 0.092
2 CAQ C C2 N N N 0 2.747 1.595 0.306
3 CBG C C3 N N N 0 3.421 -0.648 -0.198
4 OAE O O1 N N N 0 4.322 -1.445 -0.388
5 OBB O O2 N N N 0 2.149 -1.069 -0.271
6 CBI C C4 N Y N 0 1.114 -0.226 -0.069
7 CAP C C5 N Y N 0 -0.194 -0.677 -0.147
8 CBH C C6 N Y N 0 1.362 1.128 0.231
9 CAN C C7 N Y N 0 0.293 2.006 0.442
10 CAM C C8 N Y N 0 -0.989 1.548 0.357
11 CBE C C9 N Y N 0 -1.242 0.207 0.064
12 NBP N N1 N N N 0 -2.555 -0.247 -0.014
13 CAS C C10 N N N 0 -2.826 -1.654 -0.319
14 CAB C C11 N N N 0 -2.898 -2.454 0.983
15 CAR C C12 N N N 0 -3.666 0.682 0.208
16 CAA C C13 N N N 0 -4.075 1.315 -1.123
17 H1 H H1 N N N 0 4.774 1.005 0.14
18 H2 H H2 N N N 0 2.973 2.628 0.526
19 H3 H H3 N N N 0 -0.396 -1.714 -0.372
20 H4 H H4 N N N 0 0.482 3.044 0.673
21 H5 H H5 N N N 0 -1.814 2.226 0.52
22 H6 H H6 N N N 0 -3.776 -1.735 -0.848
23 H7 H H7 N N N 0 -2.027 -2.051 -0.946
24 H8 H H8 N N N 0 -3.1 -3.501 0.756
25 H9 H H9 N N N 0 -1.948 -2.373 1.512
26 H10 H H10 N N N 0 -3.697 -2.057 1.609
27 H11 H H11 N N N 0 -4.513 0.14 0.629
28 H12 H H12 N N N 0 -3.353 1.463 0.901
29 H13 H H13 N N N 0 -3.228 1.856 -1.544
30 H14 H H14 N N N 0 -4.388 0.534 -1.816
31 H15 H H15 N N N 0 -4.902 2.006 -0.957



EJO : Chemical Bonds

Total Number of Bonds: 32
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAB CAS C C sing 1.53 N N
2 CAS NBP C N sing 1.46 N N
3 OBB CBI O C sing 1.35 N N
4 OBB CBG O C sing 1.34 N N
5 CAP CBI C C doub 1.39 N Y
6 CAP CBE C C sing 1.39 N Y
7 OAE CBG O C doub 1.22 N N
8 NBP CBE N C sing 1.39 N N
9 NBP CAR N C sing 1.47 N N
10 CBI CBH C C sing 1.41 N Y
11 CBG CBF C C sing 1.41 N N
12 CBE CAM C C doub 1.4 N Y
13 CAR CAA C C sing 1.53 N N
14 CBF CAQ C C doub 1.36 N N
15 CAM CAN C C sing 1.36 N Y
16 CBH CAQ C C sing 1.46 N N
17 CBH CAN C C doub 1.4 N Y
18 CBF H1 C H sing 1.08 N N
19 CAQ H2 C H sing 1.08 N N
20 CAP H3 C H sing 1.08 N N
21 CAN H4 C H sing 1.08 N N
22 CAM H5 C H sing 1.08 N N
23 CAS H6 C H sing 1.09 N N
24 CAS H7 C H sing 1.09 N N
25 CAB H8 C H sing 1.09 N N
26 CAB H9 C H sing 1.09 N N
27 CAB H10 C H sing 1.09 N N
28 CAR H11 C H sing 1.09 N N
29 CAR H12 C H sing 1.09 N N
30 CAA H13 C H sing 1.09 N N
31 CAA H14 C H sing 1.09 N N
32 CAA H15 C H sing 1.09 N N



EJO : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
EJO 6jez Open in New Window Bound ligand 1 1