Chemical Components in the PDB

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8RK : Summary

Code

8RK

One-letter code

X

Molecule name

3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-(5-chloranyl-6-methyl-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

Formula

C11 H10 Cl N O4

Formal charge

0

Molecular weight

255.654 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O
Canonical SMILES CACTVS 3.385 Cc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1Cl)N(C(=O)O2)CCC(=O)O

IUPAC InChI

InChI=1S/C11H10ClNO4/c1-6-4-9-8(5-7(6)12)13(11(16)17-9)3-2-10(14)15/h4-5H,2-3H2,1H3,(H,14,15)

IUPAC InChI key

QPMPFAMMRAXUAV-UHFFFAOYSA-N
8RK

wwPDB Information

Atom count

27 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-02-28

Last modified at

2017-06-16

Status

Released

Obsoleted

Not Assigned



8RK : Atoms of Molecule

Total Number of Atoms: 27
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 -0.939 2.265 -0.135
2 C5 C C2 N N N 0 -2.074 0.101 -0.707
3 C6 C C3 N N N 0 -2.724 -0.429 0.572
4 C7 C C4 N N N 0 -3.91 -1.288 0.214
5 C8 C C5 N Y N 0 0.394 0.501 -0.2
6 C10 C C6 N Y N 0 2.365 -0.855 -0.081
7 CL CL CL1 N N N 0 3.134 -2.406 -0.214
8 C1 C C7 N Y N 0 3.115 0.262 0.246
9 C C C8 N N N 0 4.596 0.127 0.487
10 C9 C C9 N Y N 0 1.005 -0.739 -0.303
11 C3 C C10 N Y N 0 1.148 1.626 0.131
12 C2 C C11 N Y N 0 2.511 1.5 0.353
13 N N N1 N N N 0 -0.922 0.936 -0.359
14 O1 O O1 N N N 0 -1.926 2.973 -0.19
15 O O O2 N N N 0 0.301 2.684 0.163
16 O3 O O3 N N N 0 -4.204 -1.459 -0.946
17 O2 O O4 N N N 0 -4.639 -1.864 1.183
18 H1 H H1 N N N 0 -1.743 -0.737 -1.321
19 H2 H H2 N N N 0 -2.799 0.696 -1.264
20 H3 H H3 N N N 0 -2.0 -1.024 1.128
21 H4 H H4 N N N 0 -3.055 0.408 1.186
22 H5 H H5 N N N 0 5.131 0.267 -0.453
23 H6 H H6 N N N 0 4.918 0.882 1.204
24 H7 H H7 N N N 0 4.811 -0.866 0.882
25 H8 H H8 N N N 0 0.421 -1.611 -0.556
26 H9 H H9 N N N 0 3.1 2.368 0.609
27 H10 H H10 N N N 0 -5.39 -2.406 0.904



8RK : Chemical Bonds

Total Number of Bonds: 28
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C7 O C doub 1.21 N N
2 C7 O2 C O sing 1.34 N N
3 C7 C6 C C sing 1.51 N N
4 CL C10 CL C sing 1.74 N N
5 C6 C5 C C sing 1.53 N N
6 C5 N C N sing 1.46 N N
7 C9 C10 C C doub 1.38 N Y
8 C9 C8 C C sing 1.39 N Y
9 C10 C1 C C sing 1.38 N Y
10 C8 N C N sing 1.4 N N
11 C8 C3 C C doub 1.39 N Y
12 N C4 N C sing 1.35 N N
13 C1 C C C sing 1.51 N N
14 C1 C2 C C doub 1.38 N Y
15 C3 C2 C C sing 1.39 N Y
16 C3 O C O sing 1.36 N N
17 C4 O1 C O doub 1.22 N N
18 C4 O C O sing 1.34 N N
19 C5 H1 C H sing 1.09 N N
20 C5 H2 C H sing 1.09 N N
21 C6 H3 C H sing 1.09 N N
22 C6 H4 C H sing 1.09 N N
23 C H5 C H sing 1.09 N N
24 C H6 C H sing 1.09 N N
25 C H7 C H sing 1.09 N N
26 C9 H8 C H sing 1.08 N N
27 C2 H9 C H sing 1.08 N N
28 O2 H10 O H sing 0.97 N N



8RK : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
8RK 5nab Open in New Window Bound ligand 2 1