Chemical Components in the PDB

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1K5 : Summary

Code

1K5

One-letter code

X

Molecule name

(9-oxoacridin-10(9H)-yl)acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (9-oxoacridin-10(9H)-yl)acetic acid
OpenEye OEToolkits 1.7.6 2-(9-oxidanylideneacridin-10-yl)ethanoic acid

Formula

C15 H11 N O3

Formal charge

0

Molecular weight

253.253 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN3c1ccccc1C(=O)c2c3cccc2
SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)CN1c2ccccc2C(=O)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(=O)c3ccccc3N2CC(=O)O

IUPAC InChI

InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)

IUPAC InChI key

UOMKBIIXHQIERR-UHFFFAOYSA-N
1K5

wwPDB Information

Atom count

30 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-02-27

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned



1K5 : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C01 C C01 N Y N 0 2.385 0.702 0.196
2 C02 C C02 N Y N 0 3.586 0.07 -0.039
3 C03 C C03 N Y N 0 3.637 -1.302 -0.244
4 C04 C C04 N Y N 0 2.488 -2.051 -0.216
5 C05 C C05 N Y N 0 1.262 -1.426 0.018
6 C06 C C06 N Y N 0 1.206 -0.037 0.229
7 C08 C C08 N N N 0 0.0070 -2.202 0.047
8 C09 C C09 N Y N 0 -1.253 -1.434 0.017
9 C10 C C10 N Y N 0 -1.205 -0.045 0.229
10 C11 C C11 N Y N 0 -2.389 0.687 0.198
11 C12 C C12 N Y N 0 -2.474 -2.066 -0.219
12 C13 C C13 N Y N 0 -3.628 -1.324 -0.247
13 C14 C C14 N Y N 0 -3.587 0.046 -0.035
14 C16 C C16 N N N 0 -0.0060 1.952 0.998
15 C19 C C19 N N N 0 -0.01 2.932 -0.147
16 H1 H H1 N N N 0 -4.575 -1.811 -0.429
17 H10 H H10 N N N 0 0.884 2.109 1.608
18 H11 H H11 N N N 0 -0.016 4.841 -0.668
19 H2 H H2 N N N 0 2.358 1.77 0.354
20 H3 H H3 N N N 0 4.498 0.648 -0.065
21 H4 H H4 N N N 0 4.587 -1.783 -0.425
22 H5 H H5 N N N 0 2.531 -3.118 -0.376
23 H6 H H6 N N N 0 -2.369 1.755 0.356
24 H7 H H7 N N N 0 -2.51 -3.133 -0.383
25 H8 H H8 N N N 0 -4.502 0.619 -0.061
26 H9 H H9 N N N 0 -0.896 2.103 1.608
27 N07 N N07 N N N 0 -0.0020 0.585 0.471
28 O15 O O15 N N N 0 0.011 -3.418 0.093
29 O17 O O17 N N N 0 -0.014 4.251 0.099
30 O18 O O18 N N N 0 -0.0090 2.53 -1.286



1K5 : 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 C14 C13 C C doub 1.39 N Y
2 C14 C11 C C sing 1.38 N Y
3 C13 C12 C C sing 1.37 N Y
4 C11 C10 C C doub 1.39 N Y
5 O18 C19 O C doub 1.21 N N
6 C19 O17 C O sing 1.34 N N
7 C19 C16 C C sing 1.51 N N
8 C12 C09 C C doub 1.39 N Y
9 C10 C09 C C sing 1.41 N Y
10 C10 N07 C N sing 1.38 N N
11 C16 N07 C N sing 1.47 N N
12 C09 C08 C C sing 1.48 N N
13 N07 C06 N C sing 1.38 N N
14 C08 O15 C O doub 1.22 N N
15 C08 C05 C C sing 1.48 N N
16 C06 C05 C C doub 1.41 N Y
17 C06 C01 C C sing 1.39 N Y
18 C05 C04 C C sing 1.4 N Y
19 C01 C02 C C doub 1.38 N Y
20 C04 C03 C C doub 1.37 N Y
21 C02 C03 C C sing 1.39 N Y
22 C13 H1 C H sing 1.08 N N
23 C01 H2 C H sing 1.08 N N
24 C02 H3 C H sing 1.08 N N
25 C03 H4 C H sing 1.08 N N
26 C04 H5 C H sing 1.08 N N
27 C11 H6 C H sing 1.08 N N
28 C12 H7 C H sing 1.08 N N
29 C14 H8 C H sing 1.08 N N
30 C16 H9 C H sing 1.09 N N
31 C16 H10 C H sing 1.09 N N
32 O17 H11 O H sing 0.97 N N



1K5 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1K5 4jc5 Open in New Window Bound ligand 2 1