Chemical Components in the PDB

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CQC : Summary

Code

CQC

One-letter code

X

Molecule name

5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(~{Z})-(1,3-dimethyl-5-oxidanylidene-pyrazol-4-ylidene)-oxidanyl-methyl]-2-(phenylmethyl)isoindole-1,3-dione

Formula

C21 H17 N3 O4

Formal charge

0

Molecular weight

375.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CC1=NN(C(=O)C1=C(c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)O)C
Canonical SMILES CACTVS 3.385 CN1N=C(C)C(=C(O)/c2ccc3C(=O)N(Cc4ccccc4)C(=O)c3c2)\C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC\1=NN(C(=O)/C1=C(/c2ccc3c(c2)C(=O)N(C3=O)Cc4ccccc4)\O)C

IUPAC InChI

InChI=1S/C21H17N3O4/c1-12-17(21(28)23(2)22-12)18(25)14-8-9-15-16(10-14)20(27)24(19(15)26)11-13-6-4-3-5-7-13/h3-10,25H,11H2,1-2H3/b18-17-

IUPAC InChI key

ZWUMMDOCWXLHBD-ZCXUNETKSA-N
CQC

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-10

Last modified at

2020-03-06

Status

Released

Obsoleted

Not Assigned



CQC : Atoms of Molecule

Total Number of Atoms: 45
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C1 N N N 0 -3.225 -1.196 0.0
2 C15 C C2 N N N 0 4.126 -0.67 -1.219
3 C21 C C3 N N N 0 -6.35 2.692 0.058
4 C22 C C4 N N N 0 -1.568 1.412 0.863
5 C24 C C5 N Y N 0 4.512 1.775 -0.85
6 C26 C C6 N Y N 0 5.699 2.575 1.069
7 C28 C C7 N Y N 0 5.354 0.225 0.769
8 C01 C C8 N Y N 0 -1.773 -1.416 0.113
9 C02 C C9 N Y N 0 -1.275 -2.32 1.056
10 C03 C C10 N Y N 0 0.087 -2.531 1.168
11 C04 C C11 N Y N 0 0.964 -1.845 0.342
12 C05 C C12 N Y N 0 0.469 -0.931 -0.613
13 C06 C C13 N Y N 0 -0.893 -0.723 -0.729
14 C07 C C14 N N N 0 2.436 -1.826 0.192
15 C09 C C15 N N N 0 1.656 -0.39 -1.308
16 C11 C C16 N N N 0 -3.748 0.089 0.129
17 C16 C C17 N N N 0 -5.136 0.516 -0.09
18 C19 C C18 N N N 0 -3.032 1.31 0.52
19 C23 C C19 N Y N 0 4.679 0.475 -0.411
20 C25 C C20 N Y N 0 5.024 2.825 -0.111
21 C27 C C21 N Y N 0 5.862 1.275 1.511
22 N08 N N1 N N N 0 2.757 -0.959 -0.784
23 N17 N N2 N N N 0 -5.16 1.842 0.155
24 N18 N N3 N N N 0 -3.888 2.285 0.516
25 O12 O O1 N N N 0 -4.048 -2.238 -0.235
26 O13 O O2 N N N 0 1.64 0.43 -2.204
27 O14 O O3 N N N 0 3.223 -2.484 0.842
28 O20 O O4 N N N 0 -6.075 -0.186 -0.424
29 H1 H H1 N N N 0 4.122 -0.401 -2.276
30 H2 H H2 N N N 0 4.747 -1.553 -1.072
31 H3 H H3 N N N 0 -6.858 2.717 1.022
32 H4 H H4 N N N 0 -6.052 3.702 -0.222
33 H5 H H5 N N N 0 -7.024 2.289 -0.698
34 H6 H H6 N N N 0 -0.988 1.53 -0.052
35 H7 H H7 N N N 0 -1.406 2.274 1.509
36 H8 H H8 N N N 0 -1.252 0.506 1.379
37 H9 H H9 N N N 0 3.985 1.97 -1.772
38 H10 H H10 N N N 0 6.1 3.395 1.647
39 H11 H H11 N N N 0 5.484 -0.791 1.112
40 H12 H H12 N N N 0 -1.957 -2.855 1.7
41 H13 H H13 N N N 0 0.467 -3.23 1.898
42 H14 H H14 N N N 0 -1.276 -0.027 -1.461
43 H16 H H16 N N N 0 4.898 3.841 -0.456
44 H17 H H17 N N N 0 6.389 1.08 2.433
45 H15 H H15 N N N 0 -3.639 -3.111 -0.317



CQC : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O20 C16 O C doub 1.22 N N
2 O12 C10 O C sing 1.35 N N
3 C27 C26 C C doub 1.38 N Y
4 C27 C28 C C sing 1.38 N Y
5 C16 N17 C N sing 1.35 N N
6 C16 C11 C C sing 1.47 N N
7 C21 N17 C N sing 1.47 N N
8 C26 C25 C C sing 1.38 N Y
9 C10 C11 C C doub 1.39 Z N
10 C10 C01 C C sing 1.47 N N
11 N17 N18 N N sing 1.39 N N
12 C11 C19 C C sing 1.47 N N
13 C28 C23 C C doub 1.38 N Y
14 C06 C01 C C doub 1.4 N Y
15 C06 C05 C C sing 1.38 N Y
16 C01 C02 C C sing 1.4 N Y
17 O13 C09 O C doub 1.21 N N
18 C25 C24 C C doub 1.38 N Y
19 C05 C09 C C sing 1.48 N N
20 C05 C04 C C doub 1.41 N Y
21 C09 N08 C N sing 1.35 N N
22 N18 C19 N C doub 1.3 N N
23 C19 C22 C C sing 1.51 N N
24 C02 C03 C C doub 1.38 N Y
25 C23 C24 C C sing 1.38 N Y
26 C23 C15 C C sing 1.51 N N
27 C04 C03 C C sing 1.39 N Y
28 C04 C07 C C sing 1.48 N N
29 N08 C15 N C sing 1.47 N N
30 N08 C07 N C sing 1.34 N N
31 C07 O14 C O doub 1.21 N N
32 C15 H1 C H sing 1.09 N N
33 C15 H2 C H sing 1.09 N N
34 C21 H3 C H sing 1.09 N N
35 C21 H4 C H sing 1.09 N N
36 C21 H5 C H sing 1.09 N N
37 C22 H6 C H sing 1.09 N N
38 C22 H7 C H sing 1.09 N N
39 C22 H8 C H sing 1.09 N N
40 C24 H9 C H sing 1.08 N N
41 C26 H10 C H sing 1.08 N N
42 C28 H11 C H sing 1.08 N N
43 C02 H12 C H sing 1.08 N N
44 C03 H13 C H sing 1.08 N N
45 C06 H14 C H sing 1.08 N N
46 C25 H16 C H sing 1.08 N N
47 C27 H17 C H sing 1.08 N N
48 O12 H15 O H sing 0.97 N N



CQC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CQC 6jx9 Open in New Window Bound ligand 1 1