Chemical Components in the PDB

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0W1 : Summary

Code

0W1

One-letter code

X

Molecule name

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
OpenEye OEToolkits 1.7.6 1,3-dimethylthieno[2,3-c]pyrazole-5-carboxylic acid

Formula

C8 H8 N2 O2 S

Formal charge

0

Molecular weight

196.226 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1sc2c(c1)c(nn2C)C
SMILES CACTVS 3.370 Cn1nc(C)c2cc(sc12)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 Cc1c2cc(sc2n(n1)C)C(=O)O
Canonical SMILES CACTVS 3.370 Cn1nc(C)c2cc(sc12)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c2cc(sc2n(n1)C)C(=O)O

IUPAC InChI

InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)

IUPAC InChI key

QRANSYHQSVJLHX-UHFFFAOYSA-N
0W1

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-16

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned



0W1 : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OAC O OAC N N N 0 -3.396 -1.407 0.002
2 CAH C CAH N N N 0 -2.917 -0.289 -0.001
3 OAD O OAD N N N 0 -3.725 0.791 0.001
4 CAJ C CAJ N Y N 0 -1.463 -0.115 0.001
5 CAE C CAE N Y N 0 -0.572 -1.119 -0.001
6 SAG S SAG N Y N 0 -0.639 1.435 -0.003
7 CAL C CAL N Y N 0 0.935 0.65 0.001
8 CAK C CAK N Y N 0 0.772 -0.726 0.001
9 CAI C CAI N Y N 0 2.086 -1.29 0.001
10 CAA C CAA N N N 0 2.413 -2.761 -0.003
11 NAF N NAF N Y N 0 2.952 -0.321 0.004
12 NAM N NAM N Y N 0 2.278 0.904 0.003
13 CAB C CAB N N N 0 2.904 2.228 -0.001
14 H1 H H1 N N N 0 -4.678 0.627 0.004
15 H2 H H2 N N N 0 -0.87 -2.157 -0.003
16 H3 H H3 N N N 0 2.493 -3.113 -1.032
17 H4 H H4 N N N 0 3.359 -2.925 0.511
18 H5 H H5 N N N 0 1.622 -3.31 0.508
19 H6 H H6 N N N 0 3.057 2.561 1.026
20 H7 H H7 N N N 0 3.864 2.175 -0.513
21 H8 H H8 N N N 0 2.255 2.935 -0.518



0W1 : Chemical Bonds

Total Number of Bonds: 22
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAI C C sing 1.51 N N
2 OAC CAH O C doub 1.22 N N
3 CAI CAK C C sing 1.43 N Y
4 CAI NAF C N doub 1.3 N Y
5 CAE CAK C C sing 1.4 N Y
6 CAE CAJ C C doub 1.34 N Y
7 CAK CAL C C doub 1.39 N Y
8 CAH CAJ C C sing 1.46 N N
9 CAH OAD C O sing 1.35 N N
10 NAF NAM N N sing 1.4 N Y
11 CAJ SAG C S sing 1.76 N Y
12 CAL NAM C N sing 1.37 N Y
13 CAL SAG C S sing 1.76 N Y
14 NAM CAB N C sing 1.46 N N
15 OAD H1 O H sing 0.97 N N
16 CAE H2 C H sing 1.08 N N
17 CAA H3 C H sing 1.09 N N
18 CAA H4 C H sing 1.09 N N
19 CAA H5 C H sing 1.09 N N
20 CAB H6 C H sing 1.09 N N
21 CAB H7 C H sing 1.09 N N
22 CAB H8 C H sing 1.09 N N



0W1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
0W1 4fzj Open in New Window Bound ligand 3 1