Chemical Components in the PDB

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QI1 : Summary

Code

QI1

One-letter code

X

Molecule name

4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide
OpenEye OEToolkits 1.7.0 4-[bis[(4-chlorophenyl)methyl]amino]-N-hydroxy-butanamide

Formula

C18 H20 Cl2 N2 O2

Formal charge

0

Molecular weight

367.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)CN(Cc2ccc(Cl)cc2)CCCC(=O)NO
SMILES CACTVS 3.370 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl
Canonical SMILES CACTVS 3.370 ONC(=O)CCCN(Cc1ccc(Cl)cc1)Cc2ccc(Cl)cc2
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(ccc1CN(CCCC(=O)NO)Cc2ccc(cc2)Cl)Cl

IUPAC InChI

InChI=1S/C18H20Cl2N2O2/c19-16-7-3-14(4-8-16)12-22(11-1-2-18(23)21-24)13-15-5-9-17(20)10-6-15/h3-10,24H,1-2,11-13H2,(H,21,23)

IUPAC InChI key

DFRQCUSEVBJDPJ-UHFFFAOYSA-N
QI1

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-02-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



QI1 : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 6.41 3.514 -1.2
2 N1 N N1 N N N 0 5.793 2.585 -0.328
3 C1 C C1 N N N 0 4.459 2.4 -0.373
4 O2 O O2 N N N 0 3.786 3.03 -1.162
5 C2 C C2 N N N 0 3.803 1.411 0.555
6 C3 C C3 N N N 0 2.294 1.395 0.3
7 C4 C C4 N N N 0 1.628 0.391 1.242
8 N2 N N2 N N N 0 0.18 0.375 0.997
9 C5 C C5 N N N 0 -0.463 -0.737 1.709
10 C6 C C6 N Y N 0 -0.175 -2.029 0.988
11 C7 C C7 N Y N 0 -0.967 -2.418 -0.075
12 C8 C C8 N Y N 0 -0.703 -3.602 -0.737
13 C9 C C9 N N N 0 -0.431 1.659 1.367
14 C10 C C10 N Y N 0 0.886 -2.821 1.387
15 C11 C C11 N Y N 0 1.151 -4.005 0.725
16 C12 C C12 N Y N 0 0.355 -4.398 -0.335
17 CL1 CL CL1 N N N 0 0.687 -5.886 -1.166
18 C13 C C13 N Y N 0 -1.801 1.76 0.749
19 C14 C C14 N Y N 0 -2.918 1.413 1.485
20 C15 C C15 N Y N 0 -4.176 1.505 0.919
21 C16 C C16 N Y N 0 -1.942 2.206 -0.552
22 C17 C C17 N Y N 0 -3.199 2.299 -1.119
23 C18 C C18 N Y N 0 -4.317 1.946 -0.385
24 CL2 CL CL2 N N N 0 -5.896 2.063 -1.096
25 H1 H H1 N N N 0 4.212 0.417 0.375
26 H2 H H2 N N N 0 3.993 1.701 1.588
27 H3 H H3 N N N 0 1.885 2.389 0.479
28 H4 H H4 N N N 0 2.104 1.105 -0.734
29 H5 H H5 N N N 0 2.038 -0.603 1.063
30 H6 H H6 N N N 0 1.819 0.681 2.276
31 H7 H H7 N N N 0 -0.071 -0.793 2.725
32 H8 H H8 N N N 0 -1.54 -0.573 1.744
33 H9 H H9 N N N 0 -1.793 -1.797 -0.389
34 H10 H H10 N N N 0 -1.323 -3.907 -1.568
35 H11 H H11 N N N 0 -0.515 1.722 2.451
36 H12 H H12 N N N 0 0.193 2.476 1.003
37 H13 H H13 N N N 0 1.507 -2.514 2.216
38 H14 H H14 N N N 0 1.98 -4.624 1.037
39 H15 H H15 N N N 0 -2.809 1.068 2.503
40 H16 H H16 N N N 0 -5.049 1.233 1.494
41 H17 H H17 N N N 0 -1.069 2.482 -1.125
42 H18 H H18 N N N 0 -3.308 2.648 -2.136
43 H19 H H19 N N N 0 7.369 3.577 -1.094
44 H20 H H20 N N N 0 6.331 2.081 0.303



QI1 : Chemical Bonds

Total Number of Bonds: 45
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O1 N1 O N sing 1.42 N N
2 C1 N1 C N sing 1.35 N N
3 C1 C2 C C sing 1.51 N N
4 O2 C1 O C doub 1.21 N N
5 C2 H1 C H sing 1.09 N N
6 C2 H2 C H sing 1.09 N N
7 C3 C2 C C sing 1.53 N N
8 C3 H3 C H sing 1.09 N N
9 C3 H4 C H sing 1.09 N N
10 C4 C3 C C sing 1.53 N N
11 C4 N2 C N sing 1.47 N N
12 C4 H5 C H sing 1.09 N N
13 C4 H6 C H sing 1.09 N N
14 C5 N2 C N sing 1.47 N N
15 C5 H7 C H sing 1.09 N N
16 C5 H8 C H sing 1.09 N N
17 C6 C5 C C sing 1.51 N N
18 C6 C10 C C sing 1.38 N Y
19 C7 C6 C C doub 1.38 N Y
20 C7 H9 C H sing 1.08 N N
21 C8 C7 C C sing 1.38 N Y
22 C8 C12 C C doub 1.38 N Y
23 C8 H10 C H sing 1.08 N N
24 C9 N2 C N sing 1.47 N N
25 C9 C13 C C sing 1.51 N N
26 C9 H11 C H sing 1.09 N N
27 C9 H12 C H sing 1.09 N N
28 C10 H13 C H sing 1.08 N N
29 C11 C10 C C doub 1.38 N Y
30 C11 H14 C H sing 1.08 N N
31 C12 C11 C C sing 1.38 N Y
32 CL1 C12 CL C sing 1.74 N N
33 C13 C14 C C sing 1.38 N Y
34 C14 C15 C C doub 1.38 N Y
35 C14 H15 C H sing 1.08 N N
36 C15 H16 C H sing 1.08 N N
37 C16 C13 C C doub 1.38 N Y
38 C16 C17 C C sing 1.38 N Y
39 C16 H17 C H sing 1.08 N N
40 C17 C18 C C doub 1.38 N Y
41 C17 H18 C H sing 1.08 N N
42 C18 C15 C C sing 1.38 N Y
43 C18 CL2 C CL sing 1.74 N N
44 O1 H19 O H sing 0.97 N N
45 N1 H20 N H sing 0.97 N N



QI1 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QI1 3qiy Open in New Window Bound ligand 1 1