Chemical Components in the PDB

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L6Y : Summary

Code

L6Y

One-letter code

X

Molecule name

2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.9.2 2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione

Formula

C19 H11 N O4

Formal charge

0

Molecular weight

317.295 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)c2ccc3c4c2cccc4C(=O)N(C3=O)O
Canonical SMILES CACTVS 3.385 ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C(=O)c2ccc3c4c2cccc4C(=O)N(C3=O)O

IUPAC InChI

InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H

IUPAC InChI key

AFGMHSZWGJYWFH-UHFFFAOYSA-N
L6Y

wwPDB Information

Atom count

35 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-08

Last modified at

2016-01-15

Status

Released

Obsoleted

Not Assigned



L6Y : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAO O O1 N N N 0 3.621 -2.326 0.659
2 CAN C C1 N N N 0 3.136 -1.246 0.385
3 NAM N N1 N N N 0 3.903 -0.141 0.414
4 OAX O O2 N N N 0 5.269 -0.268 0.766
5 CAK C C2 N N N 0 3.421 1.081 0.119
6 OAL O O3 N N N 0 4.157 2.048 0.16
7 CAJ C C3 N Y N 0 2.007 1.253 -0.252
8 CAI C C4 N Y N 0 1.472 2.494 -0.562
9 CAH C C5 N Y N 0 0.129 2.609 -0.905
10 CAG C C6 N Y N 0 -0.692 1.519 -0.949
11 CAF C C7 N Y N 0 -0.188 0.246 -0.643
12 CAE C C8 N Y N 0 1.171 0.114 -0.292
13 CAD C C9 N Y N 0 1.711 -1.155 0.017
14 CAC C C10 N Y N 0 0.892 -2.273 -0.028
15 CAB C C11 N Y N 0 -0.447 -2.15 -0.373
16 CAA C C12 N Y N 0 -1.002 -0.913 -0.675
17 CAP C C13 N N N 0 -2.431 -0.808 -1.039
18 OAQ O O4 N N N 0 -2.803 -1.153 -2.143
19 CAR C C14 N Y N 0 -3.406 -0.283 -0.061
20 CAS C C15 N Y N 0 -4.735 -0.075 -0.438
21 CAT C C16 N Y N 0 -5.64 0.414 0.481
22 CAU C C17 N Y N 0 -5.234 0.7 1.773
23 CAV C C18 N Y N 0 -3.918 0.496 2.153
24 CAW C C19 N Y N 0 -3.004 0.001 1.247
25 H1 H H1 N N N 0 5.755 0.568 0.764
26 H2 H H2 N N N 0 2.099 3.373 -0.535
27 H3 H H3 N N N 0 -0.273 3.583 -1.143
28 H4 H H4 N N N 0 -1.731 1.637 -1.219
29 H5 H H5 N N N 0 1.298 -3.246 0.207
30 H6 H H6 N N N 0 -1.07 -3.032 -0.403
31 H11 H H11 N N N 0 -1.978 -0.157 1.544
32 H7 H H7 N N N 0 -5.053 -0.297 -1.446
33 H8 H H8 N N N 0 -6.668 0.576 0.191
34 H9 H H9 N N N 0 -5.946 1.084 2.487
35 H10 H H10 N N N 0 -3.609 0.721 3.162



L6Y : Chemical Bonds

Total Number of Bonds: 38
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAV CAU C C doub 1.38 N Y
2 CAV CAW C C sing 1.38 N Y
3 CAU CAT C C sing 1.38 N Y
4 CAW CAR C C doub 1.4 N Y
5 CAT CAS C C doub 1.38 N Y
6 CAR CAS C C sing 1.4 N Y
7 CAR CAP C C sing 1.48 N N
8 OAQ CAP O C doub 1.22 N N
9 CAP CAA C C sing 1.48 N N
10 CAA CAB C C sing 1.39 N Y
11 CAA CAF C C doub 1.42 N Y
12 CAB CAC C C doub 1.39 N Y
13 CAG CAF C C sing 1.4 N Y
14 CAG CAH C C doub 1.37 N Y
15 CAF CAE C C sing 1.41 N Y
16 CAH CAI C C sing 1.39 N Y
17 CAC CAD C C sing 1.39 N Y
18 CAE CAD C C doub 1.41 N Y
19 CAE CAJ C C sing 1.41 N Y
20 CAD CAN C C sing 1.47 N N
21 CAI CAJ C C doub 1.39 N Y
22 CAJ CAK C C sing 1.47 N N
23 CAN OAO C O doub 1.22 N N
24 CAN NAM C N sing 1.35 N N
25 CAK NAM C N sing 1.35 N N
26 CAK OAL C O doub 1.22 N N
27 NAM OAX N O sing 1.42 N N
28 OAX H1 O H sing 0.97 N N
29 CAI H2 C H sing 1.08 N N
30 CAH H3 C H sing 1.08 N N
31 CAG H4 C H sing 1.08 N N
32 CAC H5 C H sing 1.08 N N
33 CAB H6 C H sing 1.08 N N
34 CAS H7 C H sing 1.08 N N
35 CAT H8 C H sing 1.08 N N
36 CAU H9 C H sing 1.08 N N
37 CAV H10 C H sing 1.08 N N
38 CAW H11 C H sing 1.08 N N



L6Y : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L6Y 5ayt Open in New Window Bound ligand 2 1