Chemical Components in the PDB

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C98 : Summary

Code

C98

One-letter code

X

Molecule name

3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid

Formula

C26 H26 Cl N3 O4

Formal charge

0

Molecular weight

479.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)Nc3cccc(c3)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2ccc(cc2Cl)CNCCCNC(=O)CC(=O)Nc3cccc(c3)C(=O)O

IUPAC InChI

InChI=1S/C26H26ClN3O4/c27-23-14-18(10-11-22(23)19-6-2-1-3-7-19)17-28-12-5-13-29-24(31)16-25(32)30-21-9-4-8-20(15-21)26(33)34/h1-4,6-11,14-15,28H,5,12-13,16-17H2,(H,29,31)(H,30,32)(H,33,34)

IUPAC InChI key

SLEBNFGMRDINFV-UHFFFAOYSA-N
C98

wwPDB Information

Atom count

60 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-14

Last modified at

2017-05-19

Status

Released

Obsoleted

Not Assigned



C98 : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CL CL CL1 N N N 0 -7.788 1.098 2.073
2 C17 C C1 N Y N 0 -6.97 0.775 0.577
3 C16 C C2 N Y N 0 -7.61 0.052 -0.428
4 C19 C C3 N Y N 0 -8.993 -0.445 -0.223
5 C24 C C4 N Y N 0 -9.972 -0.208 -1.186
6 C23 C C5 N Y N 0 -11.256 -0.672 -0.99
7 C22 C C6 N Y N 0 -11.574 -1.371 0.161
8 C21 C C7 N Y N 0 -10.606 -1.609 1.12
9 C20 C C8 N Y N 0 -9.317 -1.155 0.932
10 C15 C C9 N Y N 0 -6.947 -0.203 -1.627
11 C14 C C10 N Y N 0 -5.66 0.262 -1.813
12 C18 C C11 N Y N 0 -5.684 1.24 0.377
13 C13 C C12 N Y N 0 -5.029 0.979 -0.813
14 C12 C C13 N N N 0 -3.627 1.488 -1.025
15 N2 N N1 N N N 0 -2.664 0.482 -0.558
16 C11 C C14 N N N 0 -1.283 0.945 -0.749
17 C10 C C15 N N N 0 -0.312 -0.128 -0.252
18 C9 C C16 N N N 0 1.126 0.354 -0.452
19 N1 N N2 N N N 0 2.056 -0.672 0.025
20 C8 C C17 N N N 0 3.385 -0.465 -0.052
21 O3 O O1 N N N 0 3.812 0.571 -0.515
22 C7 C C18 N N N 0 4.342 -1.522 0.438
23 C6 C C19 N N N 0 5.759 -1.046 0.241
24 O2 O O2 N N N 0 5.971 0.043 -0.248
25 N N N3 N N N 0 6.79 -1.832 0.61
26 C5 C C20 N Y N 0 8.104 -1.434 0.34
27 C4 C C21 N Y N 0 9.064 -2.383 0.009
28 C3 C C22 N Y N 0 10.364 -1.995 -0.258
29 C2 C C23 N Y N 0 10.717 -0.663 -0.199
30 C25 C C24 N Y N 0 8.447 -0.092 0.396
31 C1 C C25 N Y N 0 9.76 0.299 0.132
32 C C C26 N N N 0 10.134 1.727 0.19
33 O1 O O3 N N N 0 11.403 2.102 -0.065
34 O O O4 N N N 0 9.298 2.563 0.469
35 H1 H H1 N N N 0 -9.725 0.338 -2.085
36 H2 H H2 N N N 0 -12.016 -0.489 -1.736
37 H3 H H3 N N N 0 -12.58 -1.732 0.311
38 H4 H H4 N N N 0 -10.858 -2.159 2.015
39 H5 H H5 N N N 0 -8.562 -1.341 1.681
40 H6 H H6 N N N 0 -7.438 -0.763 -2.408
41 H7 H H7 N N N 0 -5.145 0.064 -2.741
42 H8 H H8 N N N 0 -5.188 1.805 1.153
43 H9 H H9 N N N 0 -3.466 1.679 -2.086
44 H10 H H10 N N N 0 -3.487 2.412 -0.465
45 H11 H H11 N N N 0 -2.834 0.24 0.407
46 H13 H H13 N N N 0 -1.107 1.132 -1.809
47 H14 H H14 N N N 0 -1.128 1.865 -0.187
48 H15 H H15 N N N 0 -0.489 -0.315 0.807
49 H16 H H16 N N N 0 -0.468 -1.048 -0.815
50 H17 H H17 N N N 0 1.303 0.542 -1.511
51 H18 H H18 N N N 0 1.282 1.275 0.111
52 H19 H H19 N N N 0 1.715 -1.501 0.395
53 H20 H H20 N N N 0 4.165 -1.709 1.497
54 H21 H H21 N N N 0 4.186 -2.442 -0.125
55 H22 H H22 N N N 0 6.622 -2.673 1.062
56 H23 H H23 N N N 0 8.794 -3.428 -0.039
57 H24 H H24 N N N 0 11.105 -2.738 -0.514
58 H25 H H25 N N N 0 11.734 -0.364 -0.408
59 H26 H H26 N N N 0 7.702 0.647 0.648
60 H27 H H27 N N N 0 11.6 3.048 -0.015



C98 : Chemical Bonds

Total Number of Bonds: 62
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CL C17 CL C sing 1.74 N N
2 C21 C20 C C doub 1.38 N Y
3 C21 C22 C C sing 1.38 N Y
4 C17 C18 C C doub 1.38 N Y
5 C17 C16 C C sing 1.39 N Y
6 C20 C19 C C sing 1.39 N Y
7 C18 C13 C C sing 1.38 N Y
8 C22 C23 C C doub 1.38 N Y
9 C19 C16 C C sing 1.48 N N
10 C19 C24 C C doub 1.39 N Y
11 C23 C24 C C sing 1.38 N Y
12 C16 C15 C C doub 1.39 N Y
13 C13 C12 C C sing 1.51 N N
14 C13 C14 C C doub 1.38 N Y
15 C12 N2 C N sing 1.47 N N
16 C15 C14 C C sing 1.38 N Y
17 C11 N2 C N sing 1.47 N N
18 C11 C10 C C sing 1.53 N N
19 C9 C10 C C sing 1.53 N N
20 C9 N1 C N sing 1.46 N N
21 N1 C8 N C sing 1.35 N N
22 O3 C8 O C doub 1.21 N N
23 C8 C7 C C sing 1.51 N N
24 C7 C6 C C sing 1.51 N N
25 C6 N C N sing 1.35 N N
26 C6 O2 C O doub 1.21 N N
27 N C5 N C sing 1.4 N N
28 C5 C25 C C doub 1.39 N Y
29 C5 C4 C C sing 1.39 N Y
30 C25 C1 C C sing 1.4 N Y
31 O C O C doub 1.21 N N
32 C4 C3 C C doub 1.38 N Y
33 C1 C C C sing 1.48 N N
34 C1 C2 C C doub 1.4 N Y
35 C O1 C O sing 1.35 N N
36 C3 C2 C C sing 1.38 N Y
37 C24 H1 C H sing 1.08 N N
38 C23 H2 C H sing 1.08 N N
39 C22 H3 C H sing 1.08 N N
40 C21 H4 C H sing 1.08 N N
41 C20 H5 C H sing 1.08 N N
42 C15 H6 C H sing 1.08 N N
43 C14 H7 C H sing 1.08 N N
44 C18 H8 C H sing 1.08 N N
45 C12 H9 C H sing 1.09 N N
46 C12 H10 C H sing 1.09 N N
47 N2 H11 N H sing 1.01 N N
48 C11 H13 C H sing 1.09 N N
49 C11 H14 C H sing 1.09 N N
50 C10 H15 C H sing 1.09 N N
51 C10 H16 C H sing 1.09 N N
52 C9 H17 C H sing 1.09 N N
53 C9 H18 C H sing 1.09 N N
54 N1 H19 N H sing 0.97 N N
55 C7 H20 C H sing 1.09 N N
56 C7 H21 C H sing 1.09 N N
57 N H22 N H sing 0.97 N N
58 C4 H23 C H sing 1.08 N N
59 C3 H24 C H sing 1.08 N N
60 C2 H25 C H sing 1.08 N N
61 C25 H26 C H sing 1.08 N N
62 O1 H27 O H sing 0.97 N N



C98 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C98 5mo8 Open in New Window Bound ligand 2 1