Chemical Components in the PDB

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0K7 : Summary

Code

0K7

One-letter code

X

Molecule name

2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid

Synonyms

MO07123

Systematic names

ProgramVersionName
ACDLabs 12.01 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
OpenEye OEToolkits 1.7.6 2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid

Formula

C11 H9 N O2 S

Formal charge

0

Molecular weight

219.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1nc(sc1)c2ccc(cc2)C
SMILES CACTVS 3.370 Cc1ccc(cc1)c2scc(n2)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)c2nc(cs2)C(=O)O
Canonical SMILES CACTVS 3.370 Cc1ccc(cc1)c2scc(n2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccc(cc1)c2nc(cs2)C(=O)O

IUPAC InChI

InChI=1S/C11H9NO2S/c1-7-2-4-8(5-3-7)10-12-9(6-15-10)11(13)14/h2-6H,1H3,(H,13,14)

IUPAC InChI key

MTVWIZYQYPRZGZ-UHFFFAOYSA-N
0K7

wwPDB Information

Atom count

24 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-30

Last modified at

2012-12-07

Status

Released

Obsoleted

Not Assigned



0K7 : 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 CAA C CAA N N N 0 -5.455 -0.784 -0.0050
2 CAD C CAD N Y N 0 -3.553 0.843 0.0030
3 CAE C CAE N Y N 0 -3.059 -1.505 -0.0030
4 CAF C CAF N Y N 0 -2.205 1.134 0.0070
5 CAG C CAG N Y N 0 -1.707 -1.228 0.0010
6 CAH C CAH N Y N 0 2.451 1.359 -0.0010
7 CAK C CAK N N N 0 3.551 -0.871 0.0
8 CAL C CAL N Y N 0 -3.98 -0.473 -0.0020
9 CAM C CAM N Y N 0 -1.27 0.097 0.0060
10 CAN C CAN N Y N 0 2.364 -0.0010 0.0020
11 CAO C CAO N Y N 0 0.177 0.403 0.0040
12 H1 H H1 N N N 0 -1.873 2.161 0.0070
13 H2 H H2 N N N 0 -4.278 1.644 0.0040
14 H3 H H3 N N N 0 -5.808 -0.856 -1.034
15 H4 H H4 N N N 0 -5.628 -1.731 0.505
16 H5 H H5 N N N 0 -5.995 0.01 0.51
17 H6 H H6 N N N 0 -3.398 -2.531 -0.0070
18 H7 H H7 N N N 0 -0.989 -2.034 0.0
19 H8 H H8 N N N 0 3.369 1.929 -0.0050
20 H9 H H9 N N N 0 4.214 -2.741 -0.0010
21 NAI N NAI N Y N 0 1.128 -0.481 0.0030
22 OAB O OAB N N N 0 4.664 -0.381 -0.0010
23 OAC O OAC N N N 0 3.405 -2.211 0.0
24 SAJ S SAJ N Y N 0 0.873 2.018 -0.0040



0K7 : 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 CAA CAL C C sing 1.51 N N
2 CAL CAD C C doub 1.38 N Y
3 CAL CAE C C sing 1.38 N Y
4 CAD CAF C C sing 1.38 N Y
5 CAE CAG C C doub 1.38 N Y
6 CAF CAM C C doub 1.4 N Y
7 CAG CAM C C sing 1.4 N Y
8 CAM CAO C C sing 1.48 N N
9 CAO NAI C N doub 1.3 N Y
10 CAO SAJ C S sing 1.76 N Y
11 NAI CAN N C sing 1.33 N Y
12 SAJ CAH S C sing 1.71 N Y
13 CAN CAH C C doub 1.36 N Y
14 CAN CAK C C sing 1.47 N N
15 OAB CAK O C doub 1.22 N N
16 CAK OAC C O sing 1.35 N N
17 CAF H1 C H sing 1.08 N N
18 CAD H2 C H sing 1.08 N N
19 CAA H3 C H sing 1.09 N N
20 CAA H4 C H sing 1.09 N N
21 CAA H5 C H sing 1.09 N N
22 CAE H6 C H sing 1.08 N N
23 CAG H7 C H sing 1.08 N N
24 CAH H8 C H sing 1.08 N N
25 OAC H9 O H sing 0.97 N N



0K7 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0K7 4dhl Open in New Window Bound ligand 4 1