Chemical Components in the PDB

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WCI : Summary

Code

WCI

One-letter code

X

Molecule name

N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3,4-dichlorophenyl)-2-(1H-pyrazol-1-yl)acetamide
OpenEye OEToolkits 2.0.7 ~{N}-(3,4-dichlorophenyl)-2-pyrazol-1-yl-ethanamide

Formula

C11 H9 Cl2 N3 O

Formal charge

0

Molecular weight

270.115 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(Cl)c(Cl)c1)Cn1cccn1
SMILES CACTVS 3.385 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl
SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl
Canonical SMILES CACTVS 3.385 Clc1ccc(NC(=O)Cn2cccn2)cc1Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cnn(c1)CC(=O)Nc2ccc(c(c2)Cl)Cl

IUPAC InChI

InChI=1S/C11H9Cl2N3O/c12-9-3-2-8(6-10(9)13)15-11(17)7-16-5-1-4-14-16/h1-6H,7H2,(H,15,17)

IUPAC InChI key

OJNBQDXTZKXOOH-UHFFFAOYSA-N
WCI

wwPDB Information

Atom count

26 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned



WCI : Atoms of Molecule

Total Number of Atoms: 26
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 -4.21 0.406 -0.062
2 C7 C C1 N Y N 0 1.867 -1.536 -0.352
3 C8 C C2 N Y N 0 2.987 -0.786 -0.041
4 N2 N N2 N N N 0 -0.655 1.11 -0.756
5 C9 C C3 N Y N 0 2.899 0.595 0.036
6 C1 C C4 N Y N 0 -5.543 -1.324 0.167
7 C5 C C5 N Y N 0 0.568 0.474 -0.514
8 C6 C C6 N Y N 0 0.659 -0.91 -0.591
9 C4 C C7 N N N 0 -1.807 0.522 -0.378
10 C3 C C8 N N N 0 -3.115 1.251 -0.543
11 C2 C C9 N Y N 0 -5.127 0.747 0.868
12 CL1 CL CL1 N N N 0 4.505 -1.575 0.252
13 CL CL CL2 N N N 0 4.307 1.533 0.426
14 C10 C C10 N Y N 0 1.692 1.225 -0.197
15 O O O1 N N N 0 -1.791 -0.595 0.096
16 N N N3 N Y N 0 -4.495 -0.898 -0.489
17 C C C11 N Y N 0 -5.965 -0.304 1.026
18 H1 H H1 N N N 0 1.938 -2.612 -0.412
19 H2 H H2 N N N 0 -0.673 1.974 -1.196
20 H3 H H3 N N N 0 -6.007 -2.293 0.058
21 H4 H H4 N N N 0 -0.214 -1.496 -0.837
22 H5 H H5 N N N 0 -3.272 1.483 -1.597
23 H6 H H6 N N N 0 -3.091 2.177 0.032
24 H7 H H7 N N N 0 -5.182 1.69 1.392
25 H8 H H8 N N N 0 1.623 2.301 -0.136
26 H9 H H9 N N N 0 -6.809 -0.348 1.699



WCI : Chemical Bonds

Total Number of Bonds: 27
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C9 CL C sing 1.74 N N
2 C10 C9 C C doub 1.38 N Y
3 C10 C5 C C sing 1.39 N Y
4 C9 C8 C C sing 1.39 N Y
5 C5 N2 C N sing 1.4 N N
6 C5 C6 C C doub 1.39 N Y
7 N2 C4 N C sing 1.35 N N
8 C8 CL1 C CL sing 1.74 N N
9 C8 C7 C C doub 1.38 N Y
10 C6 C7 C C sing 1.38 N Y
11 C3 C4 C C sing 1.51 N N
12 C3 N1 C N sing 1.46 N N
13 C4 O C O doub 1.21 N N
14 C2 N1 C N sing 1.35 N Y
15 C2 C C C doub 1.35 N Y
16 N1 N N N sing 1.4 N Y
17 C C1 C C sing 1.4 N Y
18 N C1 N C doub 1.31 N Y
19 C7 H1 C H sing 1.08 N N
20 N2 H2 N H sing 0.97 N N
21 C1 H3 C H sing 1.08 N N
22 C6 H4 C H sing 1.08 N N
23 C3 H5 C H sing 1.09 N N
24 C3 H6 C H sing 1.09 N N
25 C2 H7 C H sing 1.08 N N
26 C10 H8 C H sing 1.08 N N
27 C H9 C H sing 1.08 N N



WCI : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
WCI 7foe Open in New Window Bound ligand 1 1