Chemical Components in the PDB

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C4T : Summary

Code

C4T

One-letter code

X

Molecule name

~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

Formula

C23 H20 Cl N3 O2

Formal charge

0

Molecular weight

405.877 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c(cc2O)[nH]nc3Cc4ccccc4
Canonical SMILES CACTVS 3.385 CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(Cc1ccc(cc1)Cl)C(=O)c2cc3c(cc2O)[nH]nc3Cc4ccccc4

IUPAC InChI

InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)

IUPAC InChI key

CPMQCYVAAOTGPW-UHFFFAOYSA-N
C4T

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-11

Last modified at

2018-05-25

Status

Released

Obsoleted

Not Assigned



C4T : Atoms of Molecule

Total Number of Atoms: 49
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N Y N 0 0.537 2.042 -0.145
2 C2 C C2 N Y N 0 1.26 3.249 -0.22
3 C3 C C3 N Y N 0 2.563 3.31 0.224
4 O5 O O1 N N N 0 0.669 4.358 -0.734
5 C9 C C4 N Y N 0 2.455 0.962 0.829
6 C10 C C5 N Y N 0 3.174 2.174 0.751
7 C13 C C6 N Y N 0 3.366 -0.016 1.42
8 C14 C C7 N N N 0 3.053 -1.462 1.705
9 C15 C C8 N Y N 0 3.408 -2.299 0.504
10 C16 C C9 N Y N 0 2.468 -2.525 -0.484
11 C19 C C10 N Y N 0 2.795 -3.289 -1.589
12 C20 C C11 N Y N 0 4.677 -2.837 0.386
13 C21 C C12 N N N 0 -0.319 -0.067 -1.808
14 C22 C C13 N N N 0 -2.609 1.009 -2.001
15 C24 C C14 N Y N 0 -4.185 0.91 -0.059
16 C27 C C15 N Y N 0 -5.026 0.213 0.788
17 C4 C C16 N Y N 0 1.136 0.903 0.38
18 C6 C C17 N N N 0 -0.859 1.989 -0.618
19 N7 N N1 N N N 0 -1.251 1.005 -1.451
20 O8 O O2 N N N 0 -1.656 2.833 -0.255
21 N11 N N2 N Y N 0 4.42 1.925 1.26
22 N12 N N3 N Y N 0 4.496 0.586 1.655
23 C17 C C18 N Y N 0 4.064 -3.826 -1.706
24 C18 C C19 N Y N 0 5.003 -3.604 -0.716
25 C23 C C20 N Y N 0 -3.526 0.248 -1.078
26 C25 C C21 N Y N 0 -5.208 -1.148 0.615
27 C26 C C22 N Y N 0 -4.549 -1.81 -0.405
28 C28 C C23 N Y N 0 -3.708 -1.111 -1.251
29 CL CL CL1 N N N 0 -6.264 -2.024 1.679
30 H1 H H1 N N N 0 3.111 4.238 0.163
31 H2 H H2 N N N 0 0.213 4.9 -0.077
32 H3 H H3 N N N 0 3.633 -1.796 2.565
33 H4 H H4 N N N 0 1.99 -1.568 1.921
34 H5 H H5 N N N 0 1.477 -2.105 -0.392
35 H6 H H6 N N N 0 2.06 -3.466 -2.36
36 H7 H H7 N N N 0 5.413 -2.656 1.156
37 H8 H H8 N N N 0 -0.348 -0.843 -1.043
38 H9 H H9 N N N 0 -0.606 -0.493 -2.77
39 H10 H H10 N N N 0 0.691 0.337 -1.878
40 H11 H H11 N N N 0 -2.96 2.036 -2.096
41 H15 H H15 N N N 0 0.584 -0.023 0.438
42 H12 H H12 N N N 0 -2.605 0.534 -2.982
43 H13 H H13 N N N 0 -4.046 1.973 0.073
44 H14 H H14 N N N 0 -5.54 0.73 1.584
45 H16 H H16 N N N 0 5.136 2.575 1.336
46 H17 H H17 N N N 0 4.319 -4.423 -2.569
47 H18 H H18 N N N 0 5.994 -4.024 -0.808
48 H19 H H19 N N N 0 -4.691 -2.872 -0.541
49 H20 H H20 N N N 0 -3.193 -1.628 -2.048



C4T : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 N7 C N sing 1.46 N N
2 O8 C6 O C doub 1.22 N N
3 N7 C6 N C sing 1.35 N N
4 N7 C22 N C sing 1.47 N N
5 C6 C1 C C sing 1.47 N N
6 C19 C17 C C doub 1.38 N Y
7 C19 C16 C C sing 1.38 N Y
8 C17 C18 C C sing 1.38 N Y
9 C24 C27 C C doub 1.38 N Y
10 C24 C23 C C sing 1.38 N Y
11 C22 C23 C C sing 1.51 N N
12 C27 C25 C C sing 1.38 N Y
13 C1 C4 C C doub 1.39 N Y
14 C1 C2 C C sing 1.41 N Y
15 C16 C15 C C doub 1.38 N Y
16 O5 C2 O C sing 1.36 N N
17 C23 C28 C C doub 1.38 N Y
18 C4 C9 C C sing 1.39 N Y
19 C18 C20 C C doub 1.38 N Y
20 C2 C3 C C doub 1.38 N Y
21 C15 C20 C C sing 1.38 N Y
22 C15 C14 C C sing 1.51 N N
23 C25 CL C CL sing 1.74 N N
24 C25 C26 C C doub 1.38 N Y
25 C28 C26 C C sing 1.38 N Y
26 C9 C10 C C doub 1.41 N Y
27 C9 C13 C C sing 1.46 N Y
28 C3 C10 C C sing 1.39 N Y
29 C14 C13 C C sing 1.51 N N
30 C10 N11 C N sing 1.37 N Y
31 C13 N12 C N doub 1.3 N Y
32 N11 N12 N N sing 1.4 N Y
33 C3 H1 C H sing 1.08 N N
34 O5 H2 O H sing 0.97 N N
35 C14 H3 C H sing 1.09 N N
36 C14 H4 C H sing 1.09 N N
37 C16 H5 C H sing 1.08 N N
38 C19 H6 C H sing 1.08 N N
39 C20 H7 C H sing 1.08 N N
40 C21 H8 C H sing 1.09 N N
41 C21 H9 C H sing 1.09 N N
42 C21 H10 C H sing 1.09 N N
43 C22 H11 C H sing 1.09 N N
44 C22 H12 C H sing 1.09 N N
45 C24 H13 C H sing 1.08 N N
46 C27 H14 C H sing 1.08 N N
47 C4 H15 C H sing 1.08 N N
48 N11 H16 N H sing 0.97 N N
49 C17 H17 C H sing 1.08 N N
50 C18 H18 C H sing 1.08 N N
51 C26 H19 C H sing 1.08 N N
52 C28 H20 C H sing 1.08 N N



C4T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C4T 6ey8 Open in New Window Bound ligand 1 1