Chemical Components in the PDB

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E92 : Summary

Code

E92

One-letter code

X

Molecule name

~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(3-chlorophenyl)-4-oxidanylidene-chromene-3-carboxamide

Formula

C16 H10 Cl N O3

Formal charge

0

Molecular weight

299.709 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl
Canonical SMILES CACTVS 3.385 Clc1cccc(NC(=O)C2=COc3ccccc3C2=O)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc2c(c1)C(=O)C(=CO2)C(=O)Nc3cccc(c3)Cl

IUPAC InChI

InChI=1S/C16H10ClNO3/c17-10-4-3-5-11(8-10)18-16(20)13-9-21-14-7-2-1-6-12(14)15(13)19/h1-9H,(H,18,20)

IUPAC InChI key

CVLFPXGWUQAEEW-UHFFFAOYSA-N
E92

wwPDB Information

Atom count

31 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-05

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned



E92 : 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 OAB O O1 N N N 0 -1.219 -1.26 1.041
2 CAS C C1 N N N 0 -1.901 -0.426 0.472
3 CAU C C2 N Y N 0 -3.333 -0.65 0.177
4 CAJ C C3 N Y N 0 -3.909 -1.912 0.294
5 CAE C C4 N Y N 0 -5.247 -2.077 0.003
6 CAD C C5 N Y N 0 -6.01 -0.993 -0.405
7 CAI C C6 N Y N 0 -5.449 0.26 -0.523
8 CAT C C7 N Y N 0 -4.103 0.451 -0.231
9 OAN O O2 N N N 0 -3.55 1.675 -0.332
10 CAK C C8 N N N 0 -2.233 1.843 -0.353
11 CAR C C9 N N N 0 -1.353 0.875 0.037
12 CAO C C10 N N N 0 0.099 1.12 0.02
13 OAA O O3 N N N 0 0.53 2.198 -0.342
14 NAM N N1 N N N 0 0.95 0.148 0.404
15 CAQ C C11 N Y N 0 2.331 0.345 0.297
16 CAL C C12 N Y N 0 3.162 -0.717 -0.033
17 CAP C C13 N Y N 0 4.525 -0.519 -0.139
18 CL CL CL1 N N N 0 5.566 -1.846 -0.551
19 CAG C C14 N Y N 0 5.062 0.737 0.084
20 CAF C C15 N Y N 0 4.237 1.796 0.413
21 CAH C C16 N Y N 0 2.872 1.605 0.514
22 H1 H H1 N N N 0 -3.313 -2.755 0.612
23 H2 H H2 N N N 0 -5.701 -3.053 0.092
24 H3 H H3 N N N 0 -7.056 -1.133 -0.632
25 H4 H H4 N N N 0 -6.056 1.095 -0.842
26 H5 H H5 N N N 0 -1.84 2.79 -0.691
27 H6 H H6 N N N 0 0.606 -0.688 0.756
28 H7 H H7 N N N 0 2.743 -1.697 -0.207
29 H8 H H8 N N N 0 6.128 0.89 0.001
30 H9 H H9 N N N 0 4.659 2.775 0.586
31 H10 H H10 N N N 0 2.228 2.435 0.766



E92 : Chemical Bonds

Total Number of Bonds: 33
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAE CAD C C doub 1.39 N Y
2 CAE CAJ C C sing 1.38 N Y
3 CAD CAI C C sing 1.38 N Y
4 CAJ CAU C C doub 1.39 N Y
5 CAI CAT C C doub 1.39 N Y
6 CAU CAT C C sing 1.4 N Y
7 CAU CAS C C sing 1.48 N N
8 CAT OAN C O sing 1.35 N N
9 OAB CAS O C doub 1.22 N N
10 CAS CAR C C sing 1.48 N N
11 OAN CAK O C sing 1.33 N N
12 CAR CAK C C doub 1.37 N N
13 CAR CAO C C sing 1.47 N N
14 CAO NAM C N sing 1.35 N N
15 CAO OAA C O doub 1.22 N N
16 NAM CAQ N C sing 1.4 N N
17 CAQ CAH C C doub 1.39 N Y
18 CAQ CAL C C sing 1.39 N Y
19 CAH CAF C C sing 1.38 N Y
20 CAL CAP C C doub 1.38 N Y
21 CAF CAG C C doub 1.38 N Y
22 CAP CAG C C sing 1.38 N Y
23 CAP CL C CL sing 1.74 N N
24 CAJ H1 C H sing 1.08 N N
25 CAE H2 C H sing 1.08 N N
26 CAD H3 C H sing 1.08 N N
27 CAI H4 C H sing 1.08 N N
28 CAK H5 C H sing 1.08 N N
29 NAM H6 N H sing 0.97 N N
30 CAL H7 C H sing 1.08 N N
31 CAG H8 C H sing 1.08 N N
32 CAF H9 C H sing 1.08 N N
33 CAH H10 C H sing 1.08 N N



E92 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
E92 6fw0 Open in New Window Bound ligand 2 1