Chemical Components in the PDB

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JHY : Summary

Code

JHY

One-letter code

X

Molecule name

3-(5,6-DICHLORO-2-OXOBENZO[D]OXAZOL-3(2H)-YL)PROPANOIC ACID

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 3-[5,6-bis(chloranyl)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid

Formula

C10 H7 Cl2 N O4

Formal charge

0

Molecular weight

276.073 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCN1C(=O)Oc2cc(Cl)c(Cl)cc12
Canonical SMILES OpenEye OEToolkits 1.7.6 c1c2c(cc(c1Cl)Cl)OC(=O)N2CCC(=O)O

IUPAC InChI

InChI=1S/C10H7Cl2NO4/c11-5-3-7-8(4-6(5)12)17-10(16)13(7)2-1-9(14)15/h3-4H,1-2H2,(H,14,15)

IUPAC InChI key

MIGAKMWKMLYGJX-UHFFFAOYSA-N
JHY

wwPDB Information

Atom count

24 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-10

Last modified at

2016-01-08

Status

Released

Obsoleted

Not Assigned



JHY : Atoms of Molecule

Total Number of Atoms: 24
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O3 O O3 N N N 0 -2.28 -2.977 -0.188
2 C9 C C9 N N N 0 -1.296 -2.264 -0.153
3 N N N N N N 0 -1.29 -0.934 -0.375
4 C2 C C2 N N N 0 -2.454 -0.104 -0.697
5 C1 C C1 N N N 0 -3.08 0.42 0.596
6 C C C N N N 0 -4.277 1.274 0.265
7 O1 O O1 N N N 0 -4.596 1.445 -0.887
8 O O O N N N 0 -4.988 1.844 1.251
9 O2 O O2 N N N 0 -0.049 -2.677 0.119
10 C8 C C8 N Y N 0 0.793 -1.616 0.071
11 C3 C C3 N Y N 0 0.027 -0.493 -0.242
12 C7 C C7 N Y N 0 2.158 -1.483 0.268
13 C6 C C6 N Y N 0 2.755 -0.242 0.15
14 CL1 CL CL1 N N N 0 4.466 -0.078 0.396
15 C5 C C5 N Y N 0 1.993 0.872 -0.165
16 CL CL CL N N N 0 2.752 2.427 -0.312
17 C4 C C4 N Y N 0 0.629 0.749 -0.356
18 H21C H H21C N N N 0 -2.14 0.736 -1.316
19 H22C H H22C N N N 0 -3.187 -0.701 -1.24
20 H11C H H11C N N N 0 -3.393 -0.421 1.215
21 H12C H H12C N N N 0 -2.346 1.017 1.139
22 H H H N N N 0 -5.747 2.383 0.989
23 H7 H H7 N N N 0 2.756 -2.349 0.514
24 H4 H H4 N N N 0 0.036 1.619 -0.596



JHY : Chemical Bonds

Total Number of Bonds: 25
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O3 C9 O C doub 1.22 N N
2 C9 N C N sing 1.35 N N
3 C9 O2 C O sing 1.34 N N
4 N C2 N C sing 1.47 N N
5 N C3 N C sing 1.4 N N
6 C2 C1 C C sing 1.53 N N
7 C1 C C C sing 1.51 N N
8 C O1 C O doub 1.21 N N
9 C O C O sing 1.34 N N
10 O2 C8 O C sing 1.36 N N
11 C8 C3 C C sing 1.39 N Y
12 C8 C7 C C doub 1.39 N Y
13 C3 C4 C C doub 1.38 N Y
14 C7 C6 C C sing 1.38 N Y
15 C6 CL1 C CL sing 1.74 N N
16 C6 C5 C C doub 1.39 N Y
17 C5 CL C CL sing 1.74 N N
18 C5 C4 C C sing 1.38 N Y
19 C2 H21C C H sing 1.09 N N
20 C2 H22C C H sing 1.09 N N
21 C1 H11C C H sing 1.09 N N
22 C1 H12C C H sing 1.09 N N
23 O H O H sing 0.97 N N
24 C7 H7 C H sing 1.08 N N
25 C4 H4 C H sing 1.08 N N



JHY : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
JHY 5fn0 Open in New Window Bound ligand 4 1
JHY 5n7t Open in New Window Bound ligand 2 1